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PUBLICACIONES 2021

THE ADSORPTION OF FURFURAL ON SRTIO3 AND SRCOXTI1-XO3 PEROVSKITES: A DFT STUDY WITHIN THE MOLECULAR CLUSTER APPROACH

The adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites is addressed by DFT calculations within the molecular cluster approach. The results show that the mode of adsorption depend on the type of isomer, cis or trans…

 

Felipe Toledo, Ignacio Lizana, Antonio Buljan, Ximena Zarate, Gina Pecchi, Eduardo J.Delgado. The adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites: A DFT study within the molecular cluster approach. Journal of Molecular Structure Volume 1226, Part A, 15 February 2021, 129333, https://doi.org/10.1016/j.molstruc.2020.129333

FLUORESCENCE TURN-ON AND TURN-OFF MECHANISMS OF A DUAL-SELECTIVE CHEMOSENSOR OF BI3+ AND PH CHANGES: INSIGHTS FROM A THEORETICAL PERSPECTIVE

The N-hydroxy 1,8-naphthalimide (LH) is an optical dual-selective chemosensor toward Bi3+ ions as well as pH changes. In specific, this senor is selective to Bi3+ ions, which turn-on the fluorescence upon their interaction…

 

Manuel A.Treto-Suárez, Yoan Hidalgo-Rosa, Eduardo Schott, DayanPáez-Hernández, Ximena Zarate. Fluorescence turn-on and turn-off mechanisms of a dual-selective chemosensor of Bi3+ and pH changes: Insights from a theoretical perspective. Dyes and Pigments, Volume 185, Part A, February 2021, 108934, https://doi.org/10.1016/j.dyepig.2020.108934

PUBLICACIONES 2020

DENSITY AND VISCOSITY OF BINARY MIXTURES COMPOSED OF ANISOLE WITH DODECANE, HEXADECANE, DECALIN, OR 1,4-DIOXANE: EXPERIMENTS AND MODELING

Anisole is an important lignin derivative used as an intermediate for obtaining high-value-added molecules through heterogeneous catalysis. Typical solvents used in the catalytic conversion of anisole, and other model molecules…

 

Nicolás F. Gajardo-Parra, Matías I. Campos-Franzani, Ariel Hernández, Néstor Escalona, Roberto I. Canales*. Density and Viscosity of Binary Mixtures Composed of Anisole with Dodecane, Hexadecane, Decalin, or 1,4-Dioxane: Experiments and Modeling. J. Chem. Eng. Data 2020, 65, 4, 2032-2043.

EXTRACTION OF GUAIACOL FROM HYDROCARBONS AS AN ALTERNATIVE FOR THE UPGRADED BIO-OIL PURIFICATION: EXPERIMENTAL AND COMPUTATIONAL THERMODYNAMIC STUDY

Guaiacol is an important lignin derivative used as an intermediate for obtaining high value-added molecules through heterogeneous catalysis. Typical solvents used in the catalytic conversion of guaiacol are dodecane and hexadecane…

 

Matías I.Campos-Franzani, Nicolás F.Gajardo-Parra, CésarPazo Carballo, Paulo Aravena, Rubén Santiago, José Palomar, Néstor Escalona, Roberto I. Canales. Extraction of guaiacol from hydrocarbons as an alternative for the upgraded bio-oil purification: Experimental and computational thermodynamic study. Fuel, Volume 280, 15 November 2020, 118405. https://doi.org/10.1016/j.fuel.2020.118405

TITANIUM SUBSTITUTED POTASSIUM TANTALATES (KTAXTI1-XO3 X= 1.0, 0.8, 0.6, 0.5): CATALYSTS FOR THE METHYL PHENYL SULFIDE OXIDATION

B-cation titanium substituted potassium tantalates KTaxTi1-xO3 (x = 1.0; 0.8; 0.6; 0.5) materials were synthesized, characterized by XRD, N2 adsorption–desorption isotherms, FTIR, DRS-UV–vis, TGA, H2-TPR and XPS to be used as catalysts…

 

Candelaria Leal Marchena, Gina Pecchi, LilianaPierella. Titanium substituted potassium tantalates (KTaxTi1-xO3 x= 1.0, 0.8, 0.6, 0.5): Catalysts for the methyl phenyl sulfide oxidation. Molecular Catalysis, Volume 482, February 2020, 110685, https://doi.org/10.1016/j.mcat.2019.110685.

TAILORING THE STABILITY AND PHOTO-FENTON ACTIVITY OF FE-MODIFIED NANOSTRUCTURED SILICATES BY TUNING THE METAL SPECIATION FROM DIFFERENT SYNTHESIS CONDITIONS

The stability and photo Fenton activity of nanoarchitectured silicates modified with Fe by the wet impregnation method were studied as a function of the used solvent, calcination temperature and iron loading…

 

Verónica R.Elías, Pablo A.Ochoa Rodriguez, Eliana G.Vaschetto, Gina A. Pecchi, CristiánHuck-Iriart, Sandra G.Casuscelli, Griselda A.Eimer. Molecular Catalysis, Volume 481, February 2020, 110217, https://doi.org/10.1016/j.mcat.2018.10.012.

PATTERNS OF LIGNOCELLULOSIC SUGAR ASSIMILATION AND LIPID PRODUCTION BY NEWLY ISOLATED YEAST STRAINS FROM CHILEAN VALDIVIAN FOREST

Three yeast strains were isolated from decaying wood of Chilean Valdivian forest and identified as Meyerozyma guilliermondii, Scheffersomyces coipomensis, and Sugiyamaella paludigena. These strains were able to efficiently grow on the major monomers contained in Pinus spp…

Gabriela Valdés, Regis Teixeira Mendonça, Carolina Parra, George Aggelis. Patterns of Lignocellulosic Sugar Assimilation and Lipid Production by Newly Isolated Yeast Strains From Chilean Valdivian Forest. Appl Biochem Biotechnol. 2020 Dec;192(4):1124-1146. doi: 10.1007/s12010-020-03398-4.

ASSESSMENT OF A FENTON REACTION DRIVEN BY INSOLUBLE TANNINS FROM PINE BARK IN TREATING AN EMERGENT CONTAMINANT

Iron ligands as 1,2-dihydroxybenzenes (1,2-DHBs) have been used to increase the oxidizing ability of Fenton systems. However, these kinds of ligands become toxic quinones in the process creating an environmental problem…

 

Romina Romero, David Contreras, Mónica Sepúlveda, Nataly Moreno, Cristina Segura, Victoria Melin. Assessment of a Fenton reaction driven by insoluble tannins from pine bark in treating an emergent contaminant. Journal of Hazardous Materials, Volume 382, 15 January 2020, 120982, https://doi.org/10.1016/j.jhazmat.2019.120982

THE CONSEQUENCES OF SUPPORT IDENTITY ON THE OXIDATIVE CONVERSION OF FURFURAL TO MALEIC ANHYDRIDE ON VANADIA CATALYSTS

Maleic anhydride (MA) is a high value building block molecule whose synthesis from furfural (FUR) is proposed as a green and sustainable alternative. In this work, vanadia supported on SiO2, γ-Al2O3, ZrO2 and TiO2 catalysts were synthetized…

 

Paola Santander, Luis Bravo, Gina Pecchi, Alejandro Karelovic. The consequences of support identity on the oxidative conversion of furfural to maleic anhydride on vanadia catalysts. Applied Catalysis A: General. Volume 595, 5 April 2020, 117513.

PROMOTIONAL EFFECT OF PALLADIUM IN CO-SIO2 CORE@SHELL NANOCATALYSTS FOR SELECTIVE LIQUID PHASE HYDROGENATION OF CHLORONITROARENES

This study describes the synthesis of palladium-promoted Co@SiO2 catalyst developed by electrostatic immobilization of Pd ionic precursor onto Co3O4 nanoparticles core, coated with a mesoporous SiO2 shell…

 

Tatiana M. Bustamante, Cristian H.Campos, Marco A. Fragab J.L.G.Fierro, Gina Pecchi. Promotional effect of palladium in Co-SiO2 core@shell nanocatalysts for selective liquid phase hydrogenation of chloronitroarenes. Journal of Catalysis, Volume 385, May 2020, Pages 224-237, https://doi.org/10.1016/j.jcat.2020.03.006.

COBALT SIO2 CORE-SHELL CATALYSTS FOR CHEMOSELECTIVE HYDROGENATION OF CINNAMALDEHYDE

The effect of the reduction temperature (300 °C, 400 °C, 500 °C and 600 °C) in cobalt SiO2 core-shell catalysts for chemoselective hydrogenation of cinnamaldehyde is reported…

 

 

Tatiana M. Bustamante, Marco A. Fraga, J.L.G.Fierro, Cristian H. Campos, Gina Pecchi. Cobalt SiO2 core-shell catalysts for chemoselective hydrogenation of cinnamaldehyde. Catalysis Today Volume 356, 1 October 2020, Pages 330-338, https://doi.org/10.1016/j.cattod.2019.04.075.

FLY ASH AS A NEW VERSATILE ACID-BASE CATALYST FOR BIODIESEL PRODUCTION

The production of fatty acid methyl esters (FAME) from waste frying oil (WFO) was studied using fly ash as received as a heterogeneous catalyst. The fly ash used in this research had a high content of both CaO and SO3, two compounds that have been previously proposed as catalysts…

 

RobinsonMuñoz, Aixa González, Fabiola Valdebenito de Gustavo Ciudad, Rodrigo Navia, Gina Pecchi, Laura Azócar. Renewable Energy, Volume 162, December 2020, Pages 1931-1939, https://doi.org/10.1016/j.renene.2020.09.099

THE NATURE OF THE ACTIVE SITES OF PD–GA CATALYSTS IN THE HYDROGENATION OF CO2 TO METHANOL

TThe hydrogenation of CO2 to methanol is a viable alternative for mitigating greenhouse gas net emissions as well as a route for hydrogen storage and transportation. In this work, we studied the nature of the active sites generated…

 

Raydel Manrique*, Jhonatan Rodríguez-Pereira, Sergio A. Rincón-Ortiz, Juan J. Bravo-Suárez, Víctor G. Baldovino-Medrano, Romel Jiménez and Alejandro Karelovic*. The nature of the active sites of Pd–Ga catalysts in the hydrogenation of CO2 to methanol. Catal. Sci. Technol., 2020,10, 6644-6658, https://doi.org/10.1039/D0CY00956C.

APPLICATION OF MICROBE-INDUCED CARBONATE PRECIPITATION FOR COPPER REMOVAL FROM COPPER-ENRICHED WATERS: CHALLENGES TO FUTURE INDUSTRIAL APPLICATION

Copper contamination in watercourses is a recent issue in countries where mining operations are prevalent. In this study, the application of copper precipitation through microbe-induced carbonate precipitation (MICP) was analyzed…

 

Carla Duarte-Nassa, Katherina Rebolledo, Tamara Valenzuela, Matías Kopp, David Jeison,Mariella Rivas, Laura Azócar, Álvaro Torres-Aravena, Gustavo Ciudad. Application of microbe-induced carbonate precipitation for copper removal from copper-enriched waters: Challenges to future industrial application. Journal of Environmental Management
Volume 256, 15 February 2020, 109938, https://doi.org/10.1016/j.jenvman.2019.109938

HETEROGENEOUS PALLADIUM SALOPHEN ONTO POROUS POLYMERIC MICROSPHERES AS CATALYSTS FOR HECK REACTION

Catalysts based on porous polymeric microspheres were prepared from N,N′-Bis(3,3′-allyl-salicylidene)-o-phenylenediamine Pd(II) (PdAS) metallo-monomer, styrene (STY), and divinylbenzene (DVB) as co-monomers. The effects of the STY/PdAS mass ratio of co-monomers…

Claudio Mella, Cecilia C. Torres, Cyril Godard, Carmen Claver, Gina Pecchi and Cristian H. Campos. Heterogeneous palladium SALOPHEN onto porous polymeric microspheres as catalysts for heck reaction. Pure and Applied Chemistry, Volume 91: Issue 10, https://doi.org/10.1515/pac-2018-1225

MAGNETIC PT SINGLE AND DOUBLE CORE-SHELL STRUCTURES FOR THE CATALYTIC SELECTIVE HYDROGENATION OF CINNMALADEHYDE

This study reports the catalytic preparation, characterization, and evaluation of nanoscale core-shell structures with a γ-Fe2O3 core covered by a SiO2 monoshell or by a SiO2@TiO2 multishell as a support for Pt nanoparticles (NPs) to synthesize active and operationally stable…

Robinson B. Dinamarca, Rodrigo Espinoza-González, Cristian H. Campos and Gina Pecchi. Magnetic Pt single and double core-shell structures for the catalytic selective hydrogenation of cinnmaladehyde. Pure and Applied Chemistry, Volume 92: Issue 3, https://doi.org/10.1515/pac-2018-1227.

PD-CO CATALYSTS PREPARED FROM PALLADIUM-DOPED COBALT TITANATE PRECURSORS FOR CHEMOSELECTIVE HYDROGENATION OF HALONITROARENES

Bimetallic Pd-Co catalysts supported on the mixed oxides CoTiO3-CoO-TiO2 (CTO) were synthesized via the thermal reduction of Pd-doped cobalt titanates PdxCo1-xTiO3 and evaluated for the chemoselective hydrogenation of halonitroarenes to haloarene-amines…

 

Tatiana M. Bustamante, Robinson Dinamarca, Cecilia C.Torres, Gina Pecchi, Cristian H.Campos. Pd-Co catalysts prepared from palladium-doped cobalt titanate precursors for chemoselective hydrogenation of halonitroarenes. Molecular Catalysis
Volume 482, February 2020, 110702, https://doi.org/10.1016/j.mcat.2019.110702

THE EFFECT OF THE ZRO2 LOADING IN SIO2@ZRO2-CAO CATALYSTS FOR TRANSESTERIFICATION REACTION

The effect of the ZrO2 loading was studied on spherical SiO2@ZrO2-CaO structures synthetized by a simple route that combines the Stöber and sol-gel methods. The texture of these materials was determined using SBET by N2 adsorption…

 

Daniela Salinas,* Sichem Guerrero,Cristian H. Campos,Tatiana M. Bustamante and Gina Pecchi. The Effect of the ZrO2 Loading in SiO2@ZrO2-CaO Catalysts for Transesterification Reaction. Materials 2020, 13(1), 221; https://doi.org/10.3390/ma13010221

INFLUENCE OF PHOSPHOROUS UPON THE FORMATION OF DMPO-RADICAL DOTOH AND POBN-O2RADICAL DOT¯ SPIN-TRAPPING ADDUCTS IN CARBON-SUPPORTED P-PROMOTED FE-BASED PHOTOCATALYSTS

Carbon-supported PO43−/Fe3+-based nanocomposites were prepared by a thermal hydrolysis method. The influence of the molar ratio PO43−/Fe3+ upon the kinetics of adsorption and photocatalytic degradation of methylene blue was evaluated…

Juan Matos, Javier Arcibar-Orozco, Po S. Poona, Gina Pecchi, Jose R.Rangel-Mendez. Influence of phosphorous upon the formation of DMPO-radical dotOH and POBN-O2radical dot¯ spin-trapping adducts in carbon-supported P-promoted Fe-based photocatalysts. Chemistry, Volume 391, 15 March 2020, 112362, https://doi.org/10.1016/j.jphotochem.2020.112362.

EFFECTIVE COUPLING OF CU (II) WITH BIOCL NANOSHEETS FOR HIGH PERFORMANCE ELECTROCHEMICAL SUPERCAPACITOR AND ENHANCED PHOTOCATALYTIC APPLICATIONS

A facile solvothermal route is developed to prepare ultrathin Cu (II) modified BiOCl nanosheets for promising photocatalytic and electrochemical energy storage applications. The modification of BiOCl nanosheets with Cu (II) significantly enhanced…

 

R. Rameshbabu, M. Sandhiya, Gina Pecchi, M.Sathisha.
Effective coupling of Cu (II) with BiOCl nanosheets for high performance electrochemical supercapacitor and enhanced photocatalytic applications. Applied Surface Science
Volume 521, 15 August 2020, 146362, https://doi.org/10.1016/j.apsusc.2020.146362

ULTRASOUND-ASSISTED ROOM TEMPERATURE SYNTHESIS OF FLOWER-LIKE-BI5O7I-INCORPORATED REDUCED GRAPHENE OXIDE NANOSHEETS FOR HIGHLY EFFICIENT VISIBLE-LIGHT PHOTOCATALYTIC ACTIVITY

Limited light absorption, inefficient electron–hole separation, and unsuitable positions of conduction band bottom and/or valence band top are three major critical issues associated with high-efficiency photocatalytic water treatment…

 

Ramachandran Rameshbabu*, Gina Pecchi, Eduardo J. Delgado, Ramalinga Viswanathan Mangalaraja, and Marappan Sathish. Ultrasound-Assisted Room Temperature Synthesis of Flower-Like-Bi5O7I-Incorporated Reduced Graphene Oxide Nanosheets for Highly Efficient Visible-Light Photocatalytic Activity.
J. Phys. Chem. C 2020, 124, 38, 20898–20910. https://doi.org/10.1021/acs.jpcc.0c05061.

BIOMASS QUALITY INDEX: SEARCHING FOR SUITABLE BIOMASS AS AN ENERGY SOURCE IN CHILE

A Biomass Quality Index (BQI) developed using a previously reported tool was shown to be a promising method to rank biomass suitable for solid biofuel production. The BQI was developed by selecting 12 chemical parameters to be analyzed among ten available…

 

Sebastián Rocha, Oscar Candia, Fabiola Valdebenito, Flavio Espinoza-Monje, Laura Azócar. Biomass quality index: Searching for suitable biomass as an energy source in Chile. Fuel Volume 264, 15 March 2020, 116820, https://doi.org/10.1016/j.fuel.2019.116820.

PROMISING THIOLANIUM IONIC LIQUID FOR EXTRACTION OF AROMATICS FROM ALIPHATICS: EXPERIMENTS AND MODELING

Four ionic liquids (ILs) consisting of the bis(trifluoromethylsulfonyl)imide anion paired with a phosphonium, pyridinium, imidazolium, or thiolanium cation were investigated as potential solvents to separate aromatic from aliphatic compounds in a liquid–liquid extraction process…

Michael J. Lubben, Roberto I. Canales, Yuanyuan Lyu, Christoph Held, Maria Gonzalez-Miquel, Mark A. Stadtherr, and Joan F. Brennecke. Promising Thiolanium Ionic Liquid for Extraction of Aromatics from Aliphatics: Experiments and Modeling. nd. Eng. Chem. Res. 2020, https://doi.org/10.1021/acs.iecr.0c02292.

VALORIZATION OF BIOMASS DERIVATIVES THROUGH THE CONVERSION OF PHENOL OVER SILICA-SUPPORTED MO-RE OXIDE CATALYSTS

Liquid-phase hydrodeoxygenation of phenol over silica-supported MoOx-ReOx catalysts was investigated at 300 °C and 5 MPa of H2. Mixed-oxides catalysts with similar surface metal density (2.3 atoms of metal per nm2 of SiO2) but different relative Mo and Re loadings were prepared by incipient wetness impregnation…

Carla Herrera, Isaac Tyrone, Karen Cruces, Catherine Sepulveda, Lorena Barrientos, Dorothee Laurenti, Christophe Geantet, Ricardo Serpell, David Contreras, Victoria Melin, Nestor Escalona*. Valorization of biomass derivatives through the conversion of phenol over silica-supported Mo-Re oxide catalysts, Volume 259, 1 January 2020, 116245
https://doi.org/10.1016/j.fuel.2019.116245

HIGHLY EFFICIENT HYDROGEN EVOLUTION REACTION, PLASMON-ENHANCED BY AUNP-L-TIO2NP PHOTOCATALYSTS

A set of AuNPs-L-TiO2NP nanoaggregates which showed efficient covering of the semiconductor’s surface by AuNPs, as well as appropriate AuNP sizes for effective sensibilization were used as photocatalysts for the hydrogen evolution reaction (HER)…

Judith Castillo-Rodriguez, Pedro D. Ortiz,* Mauricio Isaacs, Natalia P. Martinez, James N. O’Shea, Jack Hart, Robert Temperton, Ximena Zarate, David Contreras and Eduardo Schott. Highly efficient hydrogen evolution reaction, plasmon-enhanced by AuNP-l-TiO2NP photocatalysts. New J. Chem., 2020,44, 16491-16500. https://doi.org/10.1039/D0NJ03250F.

CONVERSION OF LEVULINIC ACID USING CUO/WO3(X)-AL2O3 CATALYSTS

The CuO/WO3(x)-Al2O3 catalysts were tested for the conversion of levulinic acid into chemicals of high added-value compounds. The WO3(x)-Al2O3 modified supports with 5 different WO3 contents (2, 4, 6, 8, and 10 wt%) were prepared by the wet impregnation method…

M.Mafokoane, J.Seguel, R.García, J.N.Díaz de León, C. Sepúlveda, N.Escalona. Conversion of levulinic acid using cuo/wo3(x)-al2o3 catalysts. Catalysis Today, Feb. 2020. https://doi.org/10.1016/j.cattod.2020.02.028

SELECTIVE CONVERSION OF BIOMASS-DERIVED FURFURAL TO CYCLOPENTANONE OVER CARBON NANOTUBE-SUPPORTED NI CATALYST IN PICKERING EMULSIONS

A well-characterized carbon nanotube-supported nickel catalyst (Ni/CNTox) was assembled at the liquid-liquid interface and evaluated for the conversion of furfural. The nanoparticles were found to be mainly distributed on the interface of the emulsion droplets…

 

C.Herrera, D. Fuentealba, T. Ghampson, C.Sepulveda, J.L.García-Fierro, Roberto I.Canales, N.Escalona. Selective conversion of biomass-derived furfural to cyclopentanone over carbon nanotube-supported Ni catalyst in Pickering emulsions. Catalysis Communications, Volume 144, September 2020, 106092. https://doi.org/10.1016/j.catcom.2020.106092

SOLAR LIGHT-DRIVEN PHOTOCATALYTIC DEGRADATION OF PHENOL ON S-DOPED NANOPOROUS CARBONS: THE ROLE OF FUNCTIONAL GROUPS IN GOVERNING ACTIVITY AND SELECTIVITY

Metal-free nanoporous carbons, either as received or sulfur doped, have been studied as photocatalysts for the degradation of phenol under solar light irradiation. The introduction of sulfur significantly enhanced both phenol adsorption and photodegradation…

 

Teresa J.Bandosz, Alfonso Policicchio, Marc Florent, Wanlu Li, Po S.Poon, Juan Matos. Solar light-driven photocatalytic degradation of phenol on S-doped nanoporous carbons: The role of functional groups in governing activity and selectivity. Carbon. Volume 156, January 2020, Pages 10-23.

K- AND CU-DOPED CATIO3-BASED NANOSTRUCTURED HOLLOW SPHERES AS ALTERNATIVE CATALYSTS TO PRODUCE FATTY ACID ETHYL ESTERS AS POTENTIAL BIODIESEL

New functional polycation oxide-type catalysts were synthesized by the ultrasonic spray-pyrolysis method. The catalytic activity in the production of fatty acid ethyl esters (FAEE’s) using soybean oil was studied…

 

S.Lanfredi, J.Matos, S.R.da Silva, E.Djurado, A.S.Sadouki, A.Chouaih, P.S.Poon, E.R.P. González, M.A.L. Nobre. K- and Cu-doped CaTiO3-based nanostructured hollow spheres as alternative catalysts to produce fatty acid ethyl esters as potential biodiesel. Applied Catalysis B: Environmental Volume 272, 5 September 2020, 118986, https://doi.org/10.1016/j.apcatb.2020.118986.

THE CRAMER’S RULE FOR THE PARAMETRIZATION OF PHENOL AND ITS HYDROXYLATED BYPRODUCTS: UV SPECTROSCOPY VS. HIGH PERFORMANCE LIQUID CHROMATOGRAPHY

A linear algebra theorem like Cramer’s rule was used for the analysis of a system of equations obtained from UV spectroscopy, and results were compared against those obtained from HPLC analysis…

 

Yesid S Murillo-Acevedo, Liliana Giraldo, Po S Poon, Juan Matos, Juan C Moreno-Piraján. The Cramer’s rule for the parametrization of phenol and its hydroxylated byproducts: UV spectroscopy vs. high performance liquid chromatography. Environ Sci Pollut Res Int
. 2020 Oct 2. doi: 10.1007/s11356-020-10897-8.

CATALYTIC PERFORMANCE OF 2D-MXENE NANO-SHEETS FOR THE HYDRODEOXYGENATION (HDO) OF LIGNIN-DERIVED MODEL COMPOUNDS

2D Mxene nano-sheets (Ti3C2Tx) were investigated for the hydrodeoxygenation of guaiacol as a lignin-derived model compound. The catalyst was characterized by TEM, XPS, Raman spectroscopy and TPR. The acid-base properties were measured…

Elodie Blanco*, Andreas Rosenkranz, Rodrigo Espinoza, Victor M. Fuenzalida, Zhenyu Zhang, Sebastian Suarez, and Nestor Escalona*. Catalytic performance of 2D-Mxene nano-sheets for the hydrodeoxygenation (HDO) of lignin-derived model compounds. Catalysis Communications, Volume 133, 5 January 2020, 105833, https://doi.org/10.1016/j.catcom.2019.105833


IMPACT OF PHYSICAL AND PHYSICOCHEMICAL PROPERTIES OF SUPPLEMENTARY CEMENTITIOUS MATERIALS ON STRUCTURAL BUILD-UP OF CEMENT-BASED PASTES

Understanding the structural build-up is relevant to new technologies that require workability control, such as 3D concrete printing. The effect of supplementary cementitious materials (SCM) particle size (i.e. specific surface area and particle density) and physicochemical behavior…

Ivan Navarrete, Yahya Kurama, Nestor Escalona, Mauricio Lopez. Impact of physical and physicochemical properties of supplementary cementitious materials on structural build-up of cement-based pastes. Cement and Concrete Research
Volume 130, April 2020, 105994, https://doi.org/10.1016/j.cemconres.2020.105994

STUDY OF SUPPORTED BIMETALLIC MORE CARBIDES CATALYSTS FOR GUAIACOL CONVERSION

A serie of supported bimetallic MoRe carbides were prepared with different Mo/Re molar ratio by using a mixture H2+ C2H4 at 700 °C and compared to the respective monometallic carbides in the guaiacol conversion at 350 °C, 5.0 MPa. Catalysts were characterized…

 

Elodie Blanco, J. Noé Díaz de León, José Luis García-Fierro, Néstor Escalona, Study of supported bimetallic MoRe carbides catalysts for guaiacol conversion. Catalysis Today, Feb. 2020 https://doi.org/10.1016/j.cattod.2020.03.031

CONVERSION OF SUCCINIC ACID OVER NI AND CO CATALYSTS

Liquid-phase hydrogenation of succinic acid (SA) over supported Ni and Co catalysts was investigated at 200 °C and 6 MPa of H2. Reduced and passivated catalysts with the same surface metal density (2.5 atoms of metal per nm2 of support) were prepared…

 

Mabel Rojas, Ximena Zarate, Roberto I. Canales, Ana Belen Dongil, Cesar Pazo, Mario Saavedra-Torres, Néstor Escalona. Conversion of succinic acid over Ni and Co catalysts. Catalysis Today, Available online 6 May 2020 In Press./j.cattod.2020.02.028

INSIGHTS IN SUPPORTED RHENIUM CARBIDE CATALYSTS FOR HYDROCONVERSION OF LIGNIN-DERIVED COMPOUNDS

 

Rhenium supported over activated carbon (AC) was carburized under different temperatures (from 500 to 700 °C) under a mixture of H2/C2H4 (75/25). Resulting catalysts were characterized by N2-sorption, CO chemisorption, temperature programed reduction (TPR)…

 

Elodie Blanco, Ana Belén Dongil, José Luis García-Fierro, Néstor Escalona. Insights in supported rhenium carbide catalysts for hydroconversion of lignin-derived compounds. Applied Catalysis A: General, Volume 599, 5 June 2020, 117600.

CUII- AND COII-BASED MOFS: {[LA2CU3(µ-H2O)(ODA)6(H2O)3]∙3H2O}N AND {[LA2CO3(ODA)6(H2O)6]∙12H2O}N. THE RELEVANCE OF PHYSICOCHEMICAL PROPERTIES ON THE CATALYTIC AEROBIC OXIDATION OF CYCLOHEXENE

The aerobic oxidation of cyclohexene was done using the heterometallic metal organic frameworks (MOFs) {[La2Cu3(μ-H2O)(ODA)6(H2O)3]⋅3H2O}n (LaCuODA)) (1) and {[La2Co3(ODA)6(H2O)6]∙12H2O}n (LaCoODA) (2)…

 

Luis Santibáñez, Néstor Escalona, Julia Torres, Carlos Kremer, Patricio Cancino, and Evgenia Spodine. CuII- and CoII-Based MOFs: {[La2Cu3(µ-H2O)(ODA)6(H2O)3]∙3H2O}n and {[La2Co3(ODA)6(H2O)6]∙12H2O}n. The Relevance of Physicochemical Properties on the Catalytic Aerobic Oxidation of Cyclohexene. Catalysts 2020, 10(5), 589; https://doi.org/10.3390/catal10050589.

RELEVANT ASPECTS OF THE CONVERSION OF GUAIACOL AS A MODEL COMPOUND FOR BIO-OIL OVER SUPPORTED MOLYBDENUM OXYCARBIDE CATALYSTS

 

Molybdenum supported over activated carbon has been carburized under carbothermal hydrogen reduction conditions at different temperatures in order to modify the carburization degree…

 

 

Elodie Blanco, Diego A. Aguirre-Abarca, J. Noé Díaz de León and Néstor Escalona*. Relevant aspects of the conversion of guaiacol as a model compound for bio-oil over supported molybdenum oxycarbide catalysts. New J. Chem., 2020,44, 12027-12035, https://doi.org/10.1039/D0NJ02531C

A NEW APPROACH TO THE MECHANISM FOR THE ACETALIZATION OF BENZALDEHYDE OVER MOF CATALYSTS

The benzaldehyde acetalization reaction catalyzed by UiO-66, and its fluorinated analog UiO-66F, was carried out in a batch-type reactor at room temperature and atmospheric pressure, and the full kinetic study was performed…

 

Esteban Camu*, Cesar Pazo, Daniel Becerra, Yoan Hidalgo-Rosa, Dayan Paez-Hernandez, Ximena Zarate,bf Eduardo Schott and Nestor Escalona*. A new approach to the mechanism for the acetalization of benzaldehyde over mof catalysts. New J. Chem., 2020,44, 14865-14871. https://doi.org/10.1039/D0NJ02416C.

SYNERGY BETWEEN NI AND CO NANOPARTICLES SUPPORTED ON CARBON IN GUAIACOL CONVERSION

 

Nickel-cobalt bimetallic catalysts supported on high surface area graphite with different Ni:Co ratios (3:1, 2:1 and 1:1) and the monometallic Ni and Co were prepared by wetness impregnation method. The catalysts were tested in hydrodeoxygenation (HDO)…

 

Elodie Blanco, Ana Belen Dongil, and Néstor Escalona. Synergy between Ni and Co Nanoparticles Supported on Carbon in Guaiacol Conversion. Nanomaterials 2020, 10(11), 2199; https://doi.org/10.3390/nano10112199C

EFFECT OF NI METAL CONTENT ON EMULSIFYING PROPERTIES OF NI/CNTOX CATALYSTS FOR CATALYTIC CONVERSION OF FURFURAL IN PICKERING EMULSIONS

Ni/CNTox catalysts with variable metal content have been prepared to investigate their emulsifying and catalytic properties for the liquid‐phase conversion of furfural. The solid catalysts and emulsions were analyzed by several characterization techniques…

 

C. Herrera, J. Pinto‐Neira, D. Fuentealba, C. Sepúlveda, A. Rosenkranz, J. L. García‐Fierro, M. González Prof., N. Escalona. Effect of ni metal content on emulsifying properties of ni/cntox catalysts for catalytic conversion of furfural in pickering emulsions. ChemCatChem 2020, 12, 1 – 14.

BEHAVIOR OF THE SDS/1-BUTANOL AND SDS/2-BUTANOL MIXTURES AT THE WATER/N- OCTANE INTERFACE THROUGH MOLECULAR DYNAMICS SIMULATIONS

Interfacial properties of water/SDS+1-butanol/n-octane and water/SDS+2-butanol/n-octane systems have been determined using MD simulations with the aim of studying the molecular interactions between alcohols and SDS when are located…

 

Parra, J. G., Aray, Y.R,Iza, P., Zarate, X., Schott. Behavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations. E. Chemical Physics 2019, 523, 138-149.

FURANYL CHALCONE DERIVATIVES AS EFFICIENT SINGLET OXYGEN QUENCHERS. AN EXPERIMENTAL AND DFT/MRCI STUDY

This study reports the antioxidant activity against singlet oxygen (1O2) of five newly synthesized furanyl chalcones (FCs) (E)-3-(5-(4-chlorophenyl)furan-2-yl)-1-arylprop-2-en-1-ones (3a-e)…

 


Carlos Diaz-Uribe, William Vallejo, Jiress Flórez, Jorge Trilleras, Margarita Gutierrez Angela Rodriguez-Serrano, Eduardo Schott, Ximena Zarate. Furanyl chalcone derivatives as efficient singlet oxygen quenchers. An experimental and DFT/MRCI study. Tetrahedron Volume 76, Issue 24, 12 June 2020, 131248, https://doi.org/10.1016/j.tet.2020.131248

NEW SENSITIVE AND SELECTIVE CHEMICAL SENSORS FOR NI2+ AND CU2+ IONS: INSIGHTS INTO THE SENSING MECHANISM THROUGH DFT METHODS

We report the synthesis and theoretical study of two new colorimetric chemosensors with special selectivity and sensitivity to Ni2+ and Cu2+ ions over other metal cations in the CH3CN/H2O solution…

 

Manuel A. Treto-Suárez, Jorge Tapia, Yoan Hidalgo-Rosa, Dayan Páez-Hernández, Elies Molins, Ximena Zarate*, and Eduardo Schott*. New Sensitive and Selective Chemical Sensors for Ni2+ and Cu2+ Ions: Insights into the Sensing Mechanism through DFT Method. J. Phys. Chem. A 2020, 124, 32, 6493–6503, https://doi.org/10.1021/acs.jpca.0c03834

SENSING MECHANISM ELUCIDATION OF A CHEMOSENSOR BASED ON A METAL‐ORGANIC FRAMEWORK SELECTIVE TO EXPLOSIVE AROMATIC COMPOUNDS

Theoretical elucidation of the turn‐off mechanism of the luminescence of a chemosensor based on a metal‐organic framework (MOF) [Zn2(OBA)4(BYP)2] (BYP: 4,4′‐bipyridine; H2OBA: 4,4′‐oxybis[benzoic acid]), selective to nitrobenzene (NB) via quantum…

Yoan Hidalgo‐Rosa, Manuel A. Treto‐Suárez, Eduardo Schott, Ximena Zarate, Dayán Páez‐Hernández. Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds. Quantum Chemistry, Volume 120, Issue 23, December 5, 2020, e26404, https://doi.org/10.1002/qua.26404

SENSING MECHANISM ELUCIDATION OF A EUROPIUM(III) METAL–ORGANIC FRAMEWORK SELECTIVE TO ANILINE: A THEORETICAL INSIGHT BY MEANS OF MULTICONFIGURATIONAL CALCULATIONS

A theoretical procedure, via quantum chemical computations, to elucidate the detection principle of the turn‐off luminescence mechanism of an Eu‐based Metal‐Organic Framework sensor (Eu‐MOF) selective to aniline, is accomplished…

 

Yoan Hidalgo‐Rosa, Manuel A. Treto‐Suárez, Eduardo Schott, Ximena Zarate, Dayán Páez‐Hernández. Sensing mechanism elucidation of a europium(III) metal–organic framework selective to aniline: A theoretical insight by means of multiconfigurational calculations. Volume41, Issue22, August 15, 2020, Pages 1956-1964, https://doi.org/10.1002/jcc.26365

MAGNETIC RESPONSE AND ITS RELATION TO THE KETO‐ENOL TAUTOMERISM OF 3,3′‐(1,4‐PHENYLENE)BIS(PENTANE‐2,4‐DIONE): EXPERIMENTAL AND THEORETICAL INSIGHTS

A direct correlation between aromaticity and the thermodynamic stability in the tautomeric equilibrium of 3,3′‐(1,4‐phenylene)bis(pentane‐2,4‐dione) is studied using experimental methods and theoretical approaches…

 

Andres Lancheros, Ximena Zarate, Eduardo Schott. Magnetic response and its relation to the keto‐enol tautomerism of 3,3′‐(1,4‐phenylene)bis(pentane‐2,4‐dione): Experimental and theoretical insights. Quantum Chemistry, Volume120, Issue19, October 5, 2020, e26360, https://doi.org/10.1002/qua.26360

EFFECT OF TRITON X-100 SURFACTANT ON THE INTERFACIAL ACTIVITY OF IONIC SURFACTANTS SDS, CTAB AND SDBS AT THE AIR/WATER INTERFACE: A STUDY USING MOLECULAR DYNAMIC SIMULATIONS

Molecular dynamics simulations were carried out to investigate the effect of TX-100 surfactant on the interfacial activity of ionic surfactants SDS, CTAB and SDBS at the air/water interface. Here, interfacial properties, molecular orientation of hydrocarbon chains of ionic surfactant…

 

José G.Parra, Peter Iza, Hector Dominguez, Eduardo Schott, Ximena Zarate. Effect of Triton X-100 surfactant on the interfacial activity of ionic surfactants SDS, CTAB and SDBS at the air/water interface: A study using molecular dynamic simulations. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Volume 603, 20 October 2020, 125284, https://doi.org/10.1016/j.colsurfa.2020.125284.

SELECTIVE OXOFUNCTIONALIZATION OF CYCLOHEXENE OVER TITANIUM DIOXIDE-BASED AND BISMUTH OXYHALIDE PHOTOCATALYSTS BY VISIBLE LIGHT IRRADIATION

Photocatalysis driven under visible light allows us to carry out hydrocarbon oxofunctionalization under ambient conditions, using molecular oxygen as a sacrificial reagent, with the absence of hazardous subproducts and the potential use of the Sun…

 

Adolfo Henríquez, Héctor D. Mansilla, Azael Martínez-de la Cruz,Lorena Cornejo-Ponce, Eduardo Schott, and David Contreras. Selective Oxofunctionalization of Cyclohexene over Titanium Dioxide-Based and Bismuth Oxyhalide Photocatalysts by Visible Light Irradiation. Catalysts 2020, 10(12), 1448; https://doi.org/10.3390/catal10121448

THERMAL MODIFICATION EFFECT ON SUPPORTED CU-BASED ACTIVATED CARBON CATALYST IN HYDROGENOLYSIS OF GLYCEROL

Glycerol hydrogenolysis to 1,2-propanediol (1,2-PDO) was performed over activated carbon supported copper-based catalysts. The catalysts were prepared by impregnation using a pristine carbon support and thermally-treated carbon supports…

 

Juan Seguel, Rafael García, Ricardo José Chimentão, José Luis García-Fierro, I. Tyrone Ghampson, Néstor Escalona and Catherine Sepúlveda.Thermal modification effect on supported cu-based activated carbon catalyst in hydrogenolysis of glycerol. Materials. Jan 29;13(3). pii: E603. doi: 10.3390/ma13030603.

TUNING AMPHIPHILIC PROPERTIES OF NI/CARBON NANOTUBES FUNCTIONALIZED T CATALYSTS AND THEIR EFFECT AS EMULSION STABILIZER FOR BIOMASS-DERIVED FURFURAL UPGRADING

 

Three amphiphilic carbon nanotube-supported Ni catalysts have been prepared and tested regarding their emulsifying properties for the hydrogenation of furfural. The solid catalysts and emulsions were systematically characterized by different high-resolution techniques…

C.Herrera, L.Barrientos, A.Rosenkranz, C.Sepulveda, J.L.García-Fierro, M.A.Laguna-Bercero, N.Escalona. Tuning amphiphilic properties of ni/carbon nanotubes functionalized t catalysts and their effect as emulsion stabilizer for biomass-derived furfural upgrading. Fuel, Volume 276, 15 September 2020, 118032.

BIOMASS-DERIVED FURFURAL CONVERSION OVER NI/CNT CATALYSTS AT THE INTERFACE OF WATER-OIL EMULSION DROPLETS

Carbon nanotubes-supported Ni catalysts were investigated for the hydrogenation of furfural as a biomass-derived furanic model compound at the liquid-liquid interface of Pickering emulsions in a batch reactor at 200 °C and 2.0 MPa of H2 pressure…

 

C.Herrera, Pinto-Neira, D.Fuentealba, C.Sepúlveda, A.Rosenkranz, M.González, N.Escalona. Biomass-derived furfural conversion over Ni/CNT catalysts at the interface of water-oil emulsion droplets. Catalysis Communications, Volume 144, September 2020, 106070. https://doi.org/10.1016/j.catcom.2020.106070

PHOTOCATALYTIC ACTIVITY OF P-FE/ACTIVATED CARBON NANOCOMPOSITES UNDER ARTIFICIAL SOLAR IRRADIATION

Correlations between the photocatalytic activity and the chemical composition of carbon-supported P-Fe-based nanocomposites were found. Nanoporous carbon was prepared by chemical activation with H3PO4 of the endocarp of babassu coconut. …

 

Juan Matos, Po S. Poon, Ricmary Montaña, Romina Romero, Gustavo R. Gonçalves, Miguel A. Schettino Jr, Edson C. Passamani, Jair C.C. Freitas. Photocatalytic activity of P-Fe/activated carbon nanocomposites under artificial solar irradiation. Catalysis Today, Volume 356, 1 October 2020, Pages 226-240, https://doi.org/10.1016/j.cattod.2019.06.020.


SUSTAINABLE PRODUCTION OF NANOPOROUS CARBONS: KINETICS AND EQUILIBRIUM STUDIES IN THE REMOVAL OF ATRAZINE

Nanoporous carbons have been prepared from mangosteen peels-derived chars by physical activation under CO2 flow as a function of temperature. As an example of circular bioeconomy, these sustainable adsorbents were used to remove atrazine…

 

Claudia P. Amézquita-Marroquín, PatriciaTorres-Lozada, Liliana Giraldo, Pablo D.Húmpola, Eliram Rivero, Po S. Poon, Juan Matos, Juan C. Moreno-Pirajáng. Sustainable production of nanoporous carbons: Kinetics and equilibrium studies in the removal of atrazine. Journal of Colloid and Interface Science, Volume 562, 7 March 2020, Pages 252-267, https://doi.org/10.1016/j.jcis.2019.12.026


ENGAGING NANOPOROUS CARBONS IN “BEYOND ADSORPTION” APPLICATIONS: CHARACTERIZATION, CHALLENGES AND PERFORMANCE

This paper addresses the challenges of explaining the behavior of porous carbons in cutting-edge applications related to energy storage, catalysis, photocatalysis, and advanced separation based on reactive adsorption…

 

Conchi O. Ania, Phillip A. Armstrong, Teresa J. Bandosz, Francois Beguin, Ana P.Carvalho, Alain Celzar,Elzbieta Frackowiak, Miguel A.Gilarranz, Krisztina Lászlóh, JuanMatos, M. Fernando R.Pereira. Engaging nanoporous carbons in “beyond adsorption” applications: Characterization, challenges and performance. Carbon, Volume 164, 30 August 2020, Pages 69-84, https://doi.org/10.1016/j.carbon.2020.03.056


DFT/MRCI ASSESSMENT OF THE EXCITED‐STATE INTERPLAY IN A COUMARIN‐SCHIFF MG2+ FLUORESCENT SENSOR

Fluorescent sensors with selectivity and sensitivity to metal ions are an active field in supramolecular chemistry for biochemical, analytical, and environmental problems. Mg2+ is one of the most abundant divalent ions in the cell, and it plays a critical role in many biological processes…

 

Ximena Zarate, Angela Rodriguez‐Serrano, Eduardo Schott, Jörg Tatchen. DFT/MRCI assessment of the excited‐state interplay in a coumarin‐schiff Mg2+ fluorescent sensor. Journal of Computational Chemistry, Volume41, Issue2, January 15, 2020, Pages 136-146, https://doi.org/10.1002/jcc.26086


TIO2 THIN FILMS SENSITIZATION WITH NATURAL DYES EXTRACTED FROM BACTRIS GUINEENSIS FOR PHOTOCATALYTIC APPLICATIONS: EXPERIMENTAL AND DFT STUDY

TiO2 thin films, sensitized by an anthocyanins-rich extract of a common species found in the Colombian Caribbean region (Bactris guineensis fruits), were used for the photocatalytic degradation of methylene blue…

 

Carlos Diaz-Uribe a,* William Vallejo a, Eduardo Romero, M. Villareal, M. Padilla, N. Hazbun, Amner Muñoz-Acevedo, Eduardo Schott, Ximena Zarate*. TiO2 thin films sensitization with natural dyes extracted from Bactris guineensis for photocatalytic applications: Experimental and DFT study. Journal of Saudi Chemical Society, Volume 24, Issue 5, May 2020, Pages 407-416, https://doi.org/10.1016/j.jscs.2020.03.004.

ALKOXIDE STRUCTURE EFFECT ON SIZE AND SIZE DISTRIBUTION OF AG, AU AND AG@AU NANOPARTICLES, PREPARED VIA ALKOXIDE MILD REDUCTION IN WATER

Fluorescent sensors with selectivity and sensitivity to metal ions are an active field in supramolecular chemistry for biochemical, analytical, and environmental problems. Mg2+ is one of the most abundant divalent ions in the cell, and it plays a critical role in many biological processes…

 

Pedro D. Ortiz, Judith Castillo-Rodriguez, Alicia M.Díaz-García, RudyMartin-Trasanco, Ximena Zarate, Mónica Benito, Elies Molins, Eduardo Schott. Alkoxide structure effect on size and size distribution of Ag, Au and Ag@Au nanoparticles, prepared via alkoxide mild reduction in water. Materials Science and Engineering: B, Volume 258, August 2020, 114573, https://doi.org/10.1016/j.mseb.2020.114573


DESIGN, CHARACTERIZATION AND QUANTUM CHEMICAL COMPUTATIONS OF A NOVEL SERIES OF PYRAZOLES DERIVATIVES WITH POTENTIAL ANTI-PROINFLAMMATORY RESPONSE

The synthesis and characterization of the full family of 11 pyrazoles were performed by means of UV–Vis, FTIR, 1H NMR, 13C NMR, two-dimensional NMR experiments and DFT simulations. As pyrazoles are known for showing diverse biological actions, they were also tested…

Pia Burboa-Schettino, Carlos Bustos, Elies Molins, Xavier F.Figueroa, Jesus Llanquinao, Ximena Zarate, Gabriel Vallejos, Carlos Diaz-Uribe, William Vallejo, Eduardo Schott. Design, characterization and quantum chemical computations of a novel series of pyrazoles derivatives with potential anti-proinflammatory response. Arabian Journal of Chemistry, Volume 13, Issue 8, August 2020, Pages 6412-6424, https://doi.org/10.1016/j.arabjc.2020.05.042

PUBLICACIONES 2019

INSIGHTS INTO THE ROLE OF ZN AND GA IN THE HYDROGENATION OF CO2 TO METHANOL OVER PD

The hydrogenation of CO2 to methanol is a viable alternative for reducing greenhouse gases net emissions as well as a route for hydrogen storage and transportation. In this context, the synthesis of active and selective catalysts is a relevant objective. In this work, we study the promotion of Pd with Ga and Zn in the hydrogenation of CO2 to methanol at 800 kPa and 220–280 °C. Mono and intermetallic catalysts (Pd/SiO2, PdGa/SiO2 and PdZn/SiO2) were synthesized by incipient wetness impregnation with the aid of triethanolamine as an organic additive, obtaining similar average metal particle sizes (between 9 and 12 nm)…

Manrique, R. , Jiménez, R. Rodríguez-Pereira, J., G. Baldovino-Medrano, V., Karelovic, A. Insights into the role of Zn and Ga in the hydrogenation of CO2 to methanol over Pd. International Journal of Hydrogen Energy,Volume 44, Issue 31, 21 June 2019, Pages 16526-16536, https://doi.org/10.1016/j.ijhydene.2019.04.206

EFFECT OF RE CONTENT AND SUPPORT IN THE LIQUID PHASE CONVERSION OF FURFURAL TO FURFURYL ALCOHOL AND 2-METHYL FURAN OVER REOX CATALYSTS

Supported rhenium oxide catalysts with different Re loadings (0.5–1.8 Re atom nm−2) and supports (SiO2, γ-Al2O3 and SiO2-Al2O3) were tested for the liquid-phase conversion of furfural at 150–250 °C and 3–5 MPa H2 pressure. The reaction yielded furfural alcohol and 2-methylfuran as main products, the selectivity of which varied significantly with reaction temperature and H2 pressure…

Toledo, F., Ghampson, I.T., Sepúlveda, C., García, R., Fierro, J.L.G., Videla, A., Serpell, R., Escalona, N. Effect of Re content and support in the liquid phase conversion of furfural to furfuryl alcohol and 2-methyl furan over ReOx catalysts. Fuel 2019, 242, 532-544.

MOLECULAR INSIGHTS ON THE RELEASE OF AVIBACTAM FROM THE ACYL-ENZYME COMPLEX

Avibactam is a non-β-lactam β-lactamase inhibitor for treating complicated urinary tract and respiratory infections caused by multidrug-resistant bacterial pathogens, a serious public health threat…

 


Ignacio Lizana,Eduardo J.Delgado. Molecular Insights on the Release of Avibactam from the Acyl-Enzyme Complex. Biophysical Journal, Volume 116, Issue 9, 7 May 2019, Pages 1650-1657, https://doi.org/10.1016/j.bpj.2019.03.027

SUNLIGHT PHOTOACTIVITY OF RICE HUSK-DERIVED BIOGENIC SILICA

Carbon-containing SiO2-based photocatalysts were prepared by the solvothermal treatment of rice husk as biogenic precursor in the presence and absence of TiO2 and used for the photocatalytic degradation of rhodamine-B under simulated solar light. Data showed that the prepared catalysts are mainly composed of biogenic silica and displayed mesoporous character with surface areas ranging from 65 to 174 m2 g-1…

Fernández de Cordoba, M. C., Matos, J., Montaña, R., Poon, S. P., Lanfredi, S., Praxedes, F. R., Hernández-Garridoe, J.C., Calvino, J.J. Rodríguez-Aguado, E., Rodríguez-Castellón, E., Aniab, C.O. Sunlight photoactivity of rice husks-derived biogenic silica. Catalysis Today 2019, 328, 125-135.


PHOTOCATALYTIC ACTIVITY OF P-FE/ACTIVATED CARBON NANOCOMPOSITES UNDER ARTIFICIAL SOLAR IRRADIATION

Correlations between the photocatalytic activity and the chemical composition of carbon-supported P-Fe-based nanocomposites were found. Nanoporous carbon was prepared by chemical activation with H3PO4 of the endocarp of babassu coconut…

Juan Matos, Po S. Poon, Ricmary Montaña, Romina Romero, Gustavo R. Gonçalves, Miguel A. Schettino Jr, Edson C. Passamani, Jair C. C. Freitas. Photocatalytic activity of P-Fe/activated carbon nanocomposites under artificial solar irradiation. Catalysis Today, Volume 356, 1 October 2020, Pages 226-240, https://doi.org/10.1016/j.cattod.2019.06.020

THEORETICAL EVIDENCE FOR THE NONOCCURRENCE OF TETRAHEDRAL INTERMEDIATES IN THE DEACYLATION PATHWAY OF THE OXACILLINASE-24/AVIBACTAM COMPLEX

Oxacillinases (OXAs) β-lactamases are of special interest because of their capacity to hydrolyze antibacterial drugs such as cephalosporins and carbapenems, which are frequently used as the last option for the treatment of multidrug-resistant bacteria. Although the comprehension of the involved mechanisms at the atomic level is crucial for the rational design…

Ignacio Lizana, Diego Ortiz-López, Aleksei Delgado-Hurtado, and Eduardo J. Delgado*. Theoretical Evidence for the Nonoccurrence of Tetrahedral Intermediates in the Deacylation Pathway of the Oxacillinase-24/Avibactam Complex. ACS Omega 2019, 4, 26, 21954–21961, December 12, 2019, https://doi.org/10.1021/acsomega.9b03022

C-DOPED ANATASE TIO2: ADSORPTION KINETICS AND PHOTOCATALYTIC DEGRADATION OF METHYLENE BLUE AND PHENOL, AND CORRELATIONS WITH DFT ESTIMATIONS

This work shows an easy and eco-friendly methodology to obtain almost pristine anatase phase of TiO2 by using furfural, a biomass-derived molecule, as a bio-template. The photocatalytic activity was studied following the degradation of methylene blue and phenol under artificial solar irradiation. Results were compared against those obtained on a commercial pristine anatase TiO2…

Matos, J., Ocares-Riquelme, J., Poon, P.S., Montaña, R., García, X., Campos, K., Hernández-Garrido, J.C. Titirici, M. M. C-doped anatase TiO2: Adsorption kinetics and photocatalytic degradation of methylene blue and phenol, and correlations with DFT estimations. Journal of Colloid and Interface Science 2019, 547, 14-29.

TIO2/S-DOPED CARBONS HYBRIDS: ANALYSIS OF THEIR INTERFACIAL AND SURFACE FEATURES

Hybrids containing approximately equal amounts of P25 TiO2 and S-doped porous carbons were prepared using a water-based slurry mixing method. The materials were extensively characterized by adsorption of nitrogen, potentiometric titration, thermal analysis in air and in helium, XRD, XPS and SEM…

 

Teresa J. Bandosz*, Alfonso Policicchio, Marc Florent, Po S. Poon and Juan Matos*. TiO2/S-Doped Carbons Hybrids: Analysis of Their Interfacial and Surface Features. Molecules. 2019 Oct 5;24(19). pii: E3585. doi: 10.3390/molecules24193585.

EFFECT OF PARTICLE SIZE ON THE PHOTOCATALYTIC ACTIVITY OF MODIFIED RUTILE SAND (TIO2) FOR THE DISCOLORATION OF METHYLENE BLUE IN WATER

The advanced oxidation process (AOP) has been identified as a promising technology for pollutant degradation. To maximize the performance of this process, new materials need to be found or existing materials need to be modified. In this work, the effect of the particle size of modified rutile materials on the photocatalytic discoloration of methylene blue was investigated…

C.Retamoso, N. Escalona, M.González, L. Barrientos, P.Allende-González, S. Stancovich, R. Serpella J.L.G.Fierro, M.Lopez. Effect of particle size on the photocatalytic activity of modified rutile sand (TiO2) for the discoloration of methylene blue in water. Journal of Photochemistry and Photobiology A: Chemistry, Volume 378, 1 June 2019, Pages 136-141, https://doi.org/10.1016/j.jphotochem.2019.04.021


TIO2/SIO2 COMPOSITE FOR EFFICIENT PROTECTION OF UVA AND UVB RAYS THROUGH OF A SOLVENT-LESS SYNTHESIS

In an effort to discover new inorganic UV absorbers, titania included into silica was prepared using a solvent-less solid state method involving the pyrolysis of the as prepared precursor Chitosan·(TiOSO4)/SiO2, as an alternative and versatile way to using these compounds for practical applications…

P. Allende, L. Barrientos, A. Orera, M. A. Laguna-Bercero, N. Salazar, M. L. Valenzuela & C. Diaz. TiO2/SiO2 Composite for Efficient Protection of UVA and UVB Rays Through of a Solvent-Less Synthesis. Journal of Cluster Science volume 30, pages1511–1517(2019)

VALORIZATION OF BIOMASS DERIVATIVES THROUGH THE CONVERSION OF PHENOL OVER SILICA-SUPPORTED MO-RE OXIDE CATALYSTS

Liquid-phase hydrodeoxygenation of phenol over silica-supported MoOx-ReOx catalysts was investigated at 300 °C and 5 MPa of H2. Mixed-oxides catalysts with similar surface metal density (2.3 atoms of metal per nm2 of SiO2) but different relative Mo and Re loadings were prepared by incipient wetness impregnation…

C. Herrera,I. T. Ghampson, K. Cruces, C. Sepúlveda, L. Barrientos, D. Laurenti, C. Geantet, R. Serpell, D. Contreras, V. Melin, N. Escalona. Valorization of biomass derivatives through the conversion of phenol over silica-supported Mo-Re oxide catalysts. Fuel, Volume 259, 1 January 2020, 116245, https://doi.org/10.1016/j.fuel.2019.116245

CATALYTIC ACTIVITY OF IRON PHTHALOCYANINE FOR THE OXIDATION OF THIOCYANATE AND L-CYSTEINE ANCHORED ON AU(111) CLUSTERS

We studied the oxidation reactions of thiocyanate and L-cysteine on iron phthalocyanine (FePc) coupled via a bridging ligand of the 4-mercatopyridine (4MP) type to a gold cluster (Au26), aiming to simulate a modified gold electrode. Theoretical models have been used based on the framework of density functional theory…

Pablo Castro-Latorre, Sebastián Miranda-Rojas, Lorena Barrientos &Fernando Mendizabal. Catalytic activity of iron phthalocyanine for the oxidation of thiocyanate and L-cysteine anchored on Au(111) clusters. Molecular Simulation, Volume 45, 2019 – Issue 17, https://doi.org/10.1080/08927022.2019.1654607

NOVEL ROUTE TO OBTAIN CARBON SELF-DOPED TIO2 MESOPOROUS NANOPARTICLES AS EFFICIENT PHOTOCATALYSTS FOR ENVIRONMENTAL REMEDIATION PROCESSES UNDER VISIBLE LIGHT

Titanium dioxide materials were synthesized using two different methods. The samples were characterized by X-ray diffraction (XRD), UV–Visible diffusion reflectance spectroscopy (UV-Vis DR), Raman spectroscopy, N2 adsorption/desorption, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), transmission electron spectroscopy (TEM) and X-ray photoelectron spectroscopy (XPS)…

Pablo A. Ochoa Rodríguez, Tamara B. Benzaquén, Gina A. Pecchi, Sandra G. Casuscelli, Verónica R. Elías,* and Griselda A. Eimer*. Novel Route to Obtain Carbon Self-Doped TiO2 Mesoporous Nanoparticles as Efficient Photocatalysts for Environmental Remediation Processes under Visible Light. Materials 2019, 12(20), 3349; https://doi.org/10.3390/ma12203349

CYANOBACTERIAL BIOMASS PIGMENTS AS NATURAL SENSITIZER FOR TIO2 THIN FILMS

In this work, we studied the effect of TiO2 sensitization with dry biomass extracted of cyanobacteria on the degradation of methylene blue dye (AM). Cyanobacterial cultures isolated from water samples were collected from the swamp of Malambo in Colombia; two main genera of cyanobacteria were identified, and they were cultivated with BG-11 culture medium…

Karen Patiño-Camelo,Carlos Diaz-Uribe , Euler Gallego-Cartagena, William Vallejo, Vincent Martinez, Cesar Quiñones, Mikel Hurtado and E. Schott. Cyanobacterial Biomass Pigments as Natural Sensitizer for TiO2 Thin Films. International Journal of Photoenergy, 2019, Volume 2019, Article ID 7184327, https://doi.org/10.1155/2019/7184327

SYNTHESIS AND CHARACTERIZATION OF 5,10,15,20-TETRAKIS 6 (4-ETHYLPHENYL)PORPHYRIN AND (ZN2 +, MN2 +, SN2 +, NI2 +, AL3 +, 78 V3 +)-DERIVATIVES: PHOTOPHYSICAL AND DFT STUDY

Photophysical study was carried out by UV-Vis and fluorescence spectrophotometry of a novel family of porphyrins of six metallo-derivatives, with the aim of assessing their potential as dye sensitizers for photodynamic therapy (PDT). Computational approaches were employed to analyze the emissive states and to evidence the metal effects on the obtained quantum yield.

Espitia-Almeida, F., Díaz-Uribe, C., Vallejo,W., Gómez-Camargo,D., Romero-Bohorquez, A. R., Schott, E. and Zarate, X. Synthesis and characterization of 5,10,15,20-tetrakis 6 (4-ethylphenyl)porphyrin and (zn2 +, mn2 +, sn2 +, ni2 +, al3 +, 78 v3 +)-derivatives: photophysical and dft study. Chemistry Select 2019, 4, 6290 – 6294.

SINGLET OXYGEN PHOTOGENERATION BY ETHANOLIC EXTRACT OF SYZYGIUM CUMINI FRUITS: THEORETICAL ELUCIDATION THROUGH EXCITED STATES COMPUTATIONS

The ethanolic extract of Syzygium cumini fruits was characterized and evaluated in the photogeneration of singlet oxygen (1O2) under visible light radiation. This process was studied from a theoretical approach by the survey of the generated electronic excited states, after photoexcitation of the most abundant anthocyanin of the extract, i.e. delphinidin-3,5-diglucoside…

CarlosDíaz-Uribe, Angela Rodriguez-Serrano, Maria López, Eduardo Schott, Amner Muñoz, Ximena Zarate. Singlet oxygen photogeneration by ethanolic extract of Syzygium cumini fruits: Theoretical elucidation through excited states computations. Chemical Physics Letters, Volume 715, January 2019, Pages 51-55, https://doi.org/10.1016/j.cplett.2018.11.016

POTENTIAL USE OF AN ANTHOCYANIN-RICH EXTRACT FROM BERRIES OF VACCINIUM MERIDIONALE SWARTZ AS SENSITIZER FOR TIO2 THIN FILMS – AN EXPERIMENTAL AND THEORETICAL STUDY

An anthocyanin-rich extract from Andean species Vaccinium meridionale Swartz (Ericaceae, common names: Andean blueberry, wild agraz) was chemically characterized and evaluated as natural dye for potential application as sensitizer for TiO2 thin films…


C. Diaz-Uribe, W. Vallejo, G. Camargo, A. Muñoz-Acevedo, C. Quiñones, E. Schott, X. Zarate. Potential use of an anthocyanin-rich extract from berries of Vaccinium meridionale Swartz as sensitizer for TiO2 thin films – An experimental and theoretical study. Journal of Photochemistry and Photobiology A: Chemistry, Volume 384, 1 November 2019, 112050, https://doi.org/10.1016/j.jphotochem.2019.112050

SELECTIVE STYRENE OXIDATION ON ALKALINE TANTALATES ATAO3 (A = LI, NA, K) AS HETEROGENEOUS CATALYSTS

A series of alkaline tantalates (LiTaO3, NaTaO3, KTaO3) prepared using citrate method were characterized by powder X-ray diffraction, nitrogen adsorption isotherms, Fourier transform infrared spectroscopy, diffuse reflectance spectroscopy-UV–Vis and differential thermogravimetric analysis techniques and evaluated as heterogeneous catalysts…

Candelaria Leal Marchena, Gina A. Pecchi, Liliana B.Pierella. Selective styrene oxidation on alkaline tantalates ATaO3 (A = Li, Na, K) as heterogeneous catalysts. Catalysis Communications, Volume 119, 10 January 2019, Pages 28-32, https://doi.org/10.1016/j.catcom.2018.10.016

CONVERSION OF GUAIACOL OVER METAL CARBIDES SUPPORTED ON ACTIVATED CARBON CATALYSTS

In the present work, the preparation and use of new supported transition metal carbides as catalyst for the conversion of guaiacol was investigated. Several metals (Mo, Re, Ru, Ni, Fe, and Cu) were impregnated over activated carbon and carburized under a mixture of H2/C2H4 at 700 °C. Catalysts were characterized by XRD, N2 physisorption, XPS, CO chemisorption, and TPR-MS…

E.Blanco*, C. Sepulved, K.Cruces, J.L.García-Fierro, N.Escalona*. Conversion of guaiacol over metal carbides supported on activated carbon catalysts” Catalysis Today (2019) doi.org/10.1016/j.cattod.2019.08.029

CATALYTIC PERFORMANCE OF 2D-MXENE NANO-SHEETS FOR THE HYDRODEOXYGENATION (HDO) OF LIGNIN-DERIVED MODEL COMPOUNDS

2D Mxene nano-sheets (Ti3C2Tx) were investigated for the hydrodeoxygenation of guaiacol as a lignin-derived model compound. The catalyst was characterized by TEM, XPS, Raman spectroscopy and TPR. The acid-base properties were measured by TPD-NH3 and TPRe-MeOH…

 

Elodie Blanco, Andreas Rosenkranz, Rodrigo Espinoza-González, Victor M. Fuenzalida, Zhenyu Zhang, Sebastián Suárez, Néstor Escalona. Catalytic performance of 2D-Mxene nano-sheets for the hydrodeoxygenation (HDO) of lignin-derived model compounds. Catalysis Communications, Volume 133, 5 January 2020, 105833, https://doi.org/10.1016/j.catcom.2019.105833

B10M2 (M = RH, IR): FINALLY A STABLE BORON-BASED ICOSAHEDRAL CLUSTER

A detailed analysis of the chemical bonding of the global minimum of icosahedral clusters with formula B10M2 (M = Rh, Ir) revealed that the covalent character between the transition metal and the boron framework as well as the strong delocalization throughout the structure enhances the stabilization of the icosahedral form.

Liang, W., Barroso, J., Jalife, Said, M., Orozco-Ic, Zarate,X., Dong,X. Cui, Z., Merino, G. B10M2 (M = Rh, Ir): finally a stable boron-based icosahedral cluster. Chem. Commun., 2019, 55, 7490.

BEHAVIOR OF THE SDS/1-BUTANOL AND SDS/2-BUTANOL MIXTURES AT THE WATER/N-OCTANE INTERFACE THROUGH MOLECULAR DYNAMICS SIMULATIONS

Interfacial properties of water/SDS+1-butanol/n-octane and water/SDS+2-butanol/n-octane systems have been determined using MD simulations with the aim of studying the molecular interactions between alcohols and SDS when are located at the water/n-octane interface…

 

José G.Parra, Yosslen R.Aray, Peter Izac, Ximena Zarate, Eduardo Schott. Behavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations. Chemical Physics, Volume 523, 1 July 2019, Pages 138-149, https://doi.org/10.1016/j.chemphys.2019.04.021/strong>

STRUCTURAL AND INTERFACIAL PROPERTIES OF THE CO2-IN-WATER FOAMS PREPARED T WITH SODIUM DODECYL SULFATE (SDS): A MOLECULAR DYNAMICS SIMULATION STUDY.

Structural characteristics, interfacial distribution and molecular interactions of the components of the CO2(gas)/SDS/water/SDS/CO2(gas) systems as a function of the CO2(gas)/water interface coverage by the SDS surfactant to different amounts of the CO2 were studied with molecular dynamics simulations and the NVT ensemble. We found that the stability of the foams can be improved incrementing of the vapor/water interface coverage with the SDS surfactant and the amount of CO2 in the system.

LG. Parra, J., Domínguez, H., Aray, Y., Izad, P., Zarate, X., Schott, E. Colloids and Surfaces A: Physicochemical and Engineering Aspects. 578, 5 October 2019, 123615.

UNDERSTANDING THE AROMATICITY OF C6X6 (X = H, F, CL, BR, I). INSIGHTS FROM DIFFERENT THEORETICAL CRITERIA

Different theoretical methodologies were applied to a series of substituted benzenes C6X6 (with X = H, F, Cl, Br and I) to pursue the property of aromaticity. HOMA (as structural criterion), NICS (FIPC-NICS, isotropic and ZZ employed as magnetic criteria) as well as the indexes ASE, MCI, PDI and FLU, interestingly provided controversial data respect to the magnetically induced current density plots and chemical intuition, which is extensively discussed in the herein work…

Zarate, X., MacLeod-Carey, D., Muñoz-Castro, A., Schott, E. Understanding the aromaticity of C6X6 (X = H, F, Cl, Br, I). Insights from different theoretical criteria. Chemical Physics Letters, 2019, 720, 52-57.

RADIATIVE DECAY CHANNEL ASSESSMENT TO UNDERSTAND THE SENSING MECHANISM OF A FLUORESCENT TURN‐ON AL3+ CHEMOSENSOR

The turn‐on luminescent chemosensor [2‐Hydroxy‐1‐naphthaldehyde‐(2‐pyridyl) hydrazone] (L), selective to Al3+ ions, was studied by means of density functional theory (DFT) and time‐dependent‐DFT quantum mechanics calculations…

 

Manuel A. Treto‐Suárez, Yoan Hidalgo‐Rosa, Eduardo Schott, Ximena Zarate, Dayan Páez‐Hernández. Radiative decay channel assessment to understand the sensing mechanism of a fluorescent turn‐on Al3+ chemosensor. Quantum Chemistry, Volume120, Issue3,
February 5, 2020, e26083, https://doi.org/10.1002/qua.26083

DFT/MRCI ASSESSMENT OF THE EXCITED‐STATE INTERPLAY IN A COUMARIN‐SCHIFF MG2+ FLUORESCENT SENSOR

Fluorescent sensors with selectivity and sensitivity to metal ions are an active field in supramolecular chemistry for biochemical, analytical, and environmental problems. Mg2+ is one of the most abundant divalent ions in the cell, and it plays a critical role in many biological processes…

Ximena Zarate, Angela Rodriguez‐Serrano, Eduardo Schott, Jörg Tatchen. DFT/MRCI assessment of the excited‐state interplay in a coumarin‐schiff Mg2+ fluorescent sensor. Journal of Computational Chemistry, Volume41, Issue2, January 15, 2020, Pages 136-146, https://doi.org/10.1002/jcc.26086

NOVEL FLUORESCENT SCHIFF BASES AS AL3+ SENSORS WITH HIGH SELECTIVITY AND SENSITIVITY, AND THEIR BIOIMAGING APPLICATIONS

Three new Schiff base chemosensors that exhibited a significant fluorescence enhancement in the presence of Al3+ over other competitive metal ions with a low detection limit, much lower than the WHO acceptable limit (0.05 mg/L or 1.85 μM of Al3+) in drinking water were synthesized. The theoretical research has enabled us to rationalize the turn-on luminescence mechanism of the reported systems. Finally, one chemosensor showed good solubility and compatibility with and without Al3+ and some fluorescent bioimaging in human epithelial cells Hs27 are reported.

Berrones-Reyes, J., M. Muñoz-Flores, B., Gómez-Treviño, A., A. Treto-Suárez, M., Páez-Hernández, D., Schott, E., Ximena Zarate, X., M. Jiménez-Pérez, V. Novel fluorescent Schiff bases as Al3+ sensors with high selectivity and sensitivity, and their bioimaging applications. Materials Chemistry and Physics 2019, 233, 89-101.

QUANTUM CHEMICAL ELUCIDATION OF THE TURN-ON LUMINESCENCE MECHANISM IN TWO NEW SCHIFF BASES AS SELECTIVE CHEMOSENSORS OF ZN2+: SYNTHESIS, THEORY AND BIOIMAGING APPLICATIONS

We report the synthesis and characterization of two new selective zinc sensors (S,E)-11-amino-8-((2,4-di-tert-butyl-1-hydroxybenzylidene) amino)-11-oxopentanoic acid (A) and (S,E)-11-amino-8-((8-hydroxybenzylidene)amino)-11-oxopentanoic acid (B) based on a Schiff base and an amino acid…

 

Jessica C. Berrones-Reyes, Blanca M. Muñoz-Flores, Arelly M. Cantón-Diáz, Manuel A. Treto-Suárez, Dayan Páez-Hernández, Eduardo Schott, Ximena Zarate* and Víctor M. Jiménez-Pérez. Quantum chemical elucidation of the turn-on luminescence mechanism in two new Schiff bases as selective chemosensors of Zn2+: synthesis, theory and bioimaging applications. https://doi.org/10.1039/C9RA05010H

ENHANCED BIMETALLIC RH-NI SUPPORTED CATALYSTS ON ALUMINA DOPED WITH T MIXED LANTHANUM-CERIUM OXIDES FOR ETHANOL STEAM REFORMING

Enhanced bimetallic Rh (0.25, 0.5, 0.75, 1.0 wt%)-Ni 10 wt%) promoted with La2O3(15 wt%) and CeO2(10 wt%)/alumina supported catalysts for ethanol steam reforming compared to their monometallic counterparts is reported…

Campos, C.H., Pecchi, G., Fierro, J. L. G., Osorio-Vargas, P. Enhanced bimetallic rh-ni supported catalysts on alumina doped with t mixed lanthanum-cerium oxides for ethanol steam reforming. Molecular Catalysis 2019, 469, 87-97.

VISIBLE LIGHT ASSISTED PHOTODEGRADATION OF THIMEROSAL BY HIGH PERFORMANCE T ZNFE2O4/POLY(O-PHENYLENEDIAMINE) COMPOSITE

Thimerosal is a mercury-based preservative that is used in pharmaceuticals, vaccines and health-care products. However, thimerosal toxicity has been well explored and hence it should be properly treated for avoiding its occurrence in the environment…

Sandoval, C., Ranganathan, S., Ramírez, E., Mansilla, H.D., Dinamarca, R., Pecchi, G., Yáñez, J. Visible light assisted photodegradation of thimerosal by high performance t znfe2o4/poly(o-phenylenediamine) composite. Materials Research Bulletin 2019, 116, 8-15.

SELECTIVE OXIDATION OF CYCLOHEXANE TO CYCLOHEXANOL BY BIOI UNDER VISIBLE T LIGHT: ROLE OF THE RATIO (1 1 0)/(0 0 1) FACET

The development of semiconductors capable of photocatalytic activity under visible light is very important, because such materials are potentially useful for performing photocatalytic conversion under solar illumination…


Contreras, D., Melin, V., Márquez, K., Pérez-González, G., Mansilla, H. D., Pecchi, G., Henríquez, A. Selective oxidation of cyclohexane to cyclohexanol by bioi under visible t light: role of the ratio (1 1 0)/(0 0 1) facet. Applied Catalysis B: Environmental 2019, 251, 17-24.

LANTHANUM OXIDE BEHAVIOR IN LA2O3-AL2O3 AND LA2O3-ZRO2 CATALYSTS WITH APPLICATION IN FAME PRODUCTION

La2O3 monolayer catalysts with 90% coverage on Al2O3 and 71% on ZrO2 were successfully obtained by a sol–gel method and the catalytic performance evaluated as fatty acid methyl esters (FAME) production in a canola oil transesterification reaction show differences upon the nature and extent of basic sites…

Salinas, D., Escalona, N., Pecchi, G. Fierro, L.G. Lanthanum oxide behavior in la2o3-al2o3 and la2o3-zro2 catalysts with application in fame production. Fuel, 2019, 253, 400-408.

ASSESSMENT OF A FENTON REACTION DRIVEN BY INSOLUBLE TANNINS FROM PINE BARK IN TREATING AN EMERGENT CONTAMINANT

Iron ligands as 1,2-dihydroxybenzenes (1,2-DHBs) have been used to increase the oxidizing ability of Fenton systems. However, these kinds of ligands become toxic quinones in the process creating an environmental problem since these compounds cannot be easily separated from a solution…

 

Romina Romero, David Contreras, Mónica Sepúlveda, Nataly Moreno, Cristina Segura, Victoria Melin. Assessment of a Fenton reaction driven by insoluble tannins from pine bark in treating an emergent contaminant. Journal of Hazardous Materials, Volume 382, 15 January 2020, 120982, https://doi.org/10.1016/j.jhazmat.2019.120982

OPTIMIZATION OF CYCLOHEXANOL AND CYCLOHEXANONE YIELD IN THE PHOTOCATALYTIC OXOFUNCTIONALIZATION OF CYCLOHEXANE OVER DEGUSSA P-25 UNDER VISIBLE LIGHT2 AND RE-VOX/TIO 2 CATALYSTS

The sustainable transformation of basic chemicals into organic compounds of industrial interest using mild oxidation processes has proved to be challenging. The production of cyclohexanol and cyclohexanone from cyclohexane is of interest to the nylon manufacturing industry. However, the industrial oxidation of cyclohexane is inefficient…

Adolfo Henríquez, Victoria Melin, Nataly Moreno, Héctor D. Mansilla and David Contreras. Optimization of Cyclohexanol and Cyclohexanone Yield in the Photocatalytic Oxofunctionalization of Cyclohexane over Degussa P-25 under Visible Light. Molecules 2019, 24(12), 2244; https://doi.org/10.3390/molecules24122244

SYSTEMATIC STUDY OF HYDROXYL RADICAL PRODUCTION IN WHITE WINES AS A FUNCTION OF CHEMICAL COMPOSITION

The chemical oxidation of white wines through the Fenton reaction has been widely studied, wherein the primary species is the hydroxyl radical (radical dotOH). This radical possesses high oxidising power and may oxidise the primary components in wines…

 

Katherine Márquez, José Pérez-Navarro, Isidro Hermosín-Gutiérrez, SergioGómez-Alonso, Adela Mena-Morales, Esteban García-Romero, David Contreras. Systematic study of hydroxyl radical production in white wines as a function of chemical composition. Food Chemistry, Volume 288, 1 August 2019, Pages 377-385, https://doi.org/10.1016/j.foodchem.2019.03.005

A SIMPLE SYNTHESIS WAY TO OBTAIN IRON-DOPED TIO2 NANOPARTICLES AS PHOTOCATALYTIC SURFACES

The sustainable transformation of basic chemicals into organic compounds of industrial interest using mild oxidation processes has proved to be challenging. The production of cyclohexanol and cyclohexanone from cyclohexane is of interest to the nylon manufacturing industry. However, the industrial oxidation of cyclohexane is inefficient…

Pablo A. Ochoa Rodríguez, Gina A. Pecchi, Sandra G. Casuscelli, Verónica R. Elías, Griselda A. Eimera. A simple synthesis way to obtain iron-doped TiO2 nanoparticles as photocatalytic surfaces. Chemical Physics Letters, Volume 732, October 2019, 136643, https://doi.org/10.1016/j.cplett.2019.136643

SOLAR LIGHT-DRIVEN PHOTOCATALYTIC DEGRADATION OF PHENOL ON S-DOPED NANOPOROUS CARBONS: THE ROLE OF FUNCTIONAL GROUPS IN GOVERNING ACTIVITY AND SELECTIVITY

Metal-free nanoporous carbons, either as received or sulfur doped, have been studied as photocatalysts for the degradation of phenol under solar light irradiation. The introduction of sulfur significantly enhanced both phenol adsorption and photodegradation…

Teresa J.Bandosz, Alfonso Policicchio, Marc Florent, Wanlu Li, Po S.Poon, Juan Matos. Solar light-driven photocatalytic degradation of phenol on S-doped nanoporous carbons: The role of functional groups in governing activity and selectivity. Carbon, Volume 156, January 2020, Pages 10-23, https://doi.org/10.1016/j.carbon.2019.09.037

HYBRID MATERIAL BASED ON AN AMORPHOUS-CARBON MATRIX AND ZNO/ZN FOR THE SOLAR PHOTOCATALYTIC DEGRADATION OF BASIC BLUE 41

Innovative composites based on an amorphous-carbon matrix containing a second phase ZnO oxide and/or highly dispersed Zn metallic were synthesized via a modified Pechini route, in which a partial pyrolysis method was reached. Studies of adsorption in the dark and the photocatalytic activity for the cationic azo-dye, basic blue 41, and degradation were carried out. X-ray diffraction patterns for the carbon matrix and its composite with Zn show characteristics of the amorphous carbon…

Pablo A. Ochoa Rodríguez, Gina A. Pecchi, Sandra G. Casuscelli, Verónica R. Elías, Griselda A. Eimera. A simple synthesis way to obtain iron-doped TiO2 nanoparticles as photocatalytic surfaces. Chemical Physics Letters, Volume 732, October 2019, 136643, https://doi.org/10.1016/j.cplett.2019.136643

MESOPOROUS PALLADIUM N,N’-BIS(3-ALLYLSALICYLIDENE)O-PHENYLENEDIAMINE-METHYL ACRYLATE RESINS AS HETEROGENEOUS CATALYSTS FOR THE HECK COUPLING REACTION

Palladium N,N’-bis(3-allylsalicylidene)o-phenylenediamine complex (PdAS) immobilized onto mesoporous polymeric methyl acrylate (MA) based resins (PdAS(x)-MA, x = 1, 2, 5, or 10 wt.%) were successfully prepared as heterogeneous catalysts for the Heck reaction. The catalysts were synthesized via radical suspension polymerization using PdAS as a metal chelate monomer, divinylbenzene and MA as co-monomers…

Claudio Mella,Cecilia C. Torres,Gina Pecchi and Cristian H. Campos*. Mesoporous Palladium N,N’-Bis(3-Allylsalicylidene)o-Phenylenediamine-Methyl Acrylate Resins as Heterogeneous Catalysts for the Heck Coupling Reaction. Materials 2019, 12(16), 2612; https://doi.org/10.3390/ma12162612

MULTI-LAYER TI3C2TX-NANOPARTICLES (MXENES) AS SOLID LUBRICANTS – ROLE OF SURFACE TERMINATIONS AND INTERCALATED WATER

MXenes, a new class of 2-dimensional materials, and in particular Ti3C2Tx-nanoparticles, have attracted considerable attention in energy storage and catalysis lately. Despite having a weakly-bounded multi-layered structure with self-lubricating ability, the usage of MXenes for tribological purposes …

 

Andreas Rosenkranz, Philipp G.Grützmacher, Rodrigo Espinoza,Victor M. Fuenzalida, Elodie Blanco, Néstor Escalona, Francisco J.Gracia, Roberto Villarroel, Liangcha, Guoe Ruiyan, Kange Frank Mücklich, Sebastian Suarez, Zhenyu Zhang. Multi-layer Ti3C2Tx-nanoparticles (MXenes) as solid lubricants – Role of surface terminations and intercalated water. Applied Surface Science, Volume 494, 15 November 2019, Pages 13-21, https://doi.org/10.1016/j.apsusc.2019.07.171

FLUORESCENCE TURN-ON AND TURN-OFF MECHANISMS OF A DUAL-SELECTIVE CHEMOSENSOR OF BI3+ AND PH CHANGES: INSIGHTS FROM A THEORETICAL PERSPECTIVE

The N-hydroxy 1,8-naphthalimide (LH) is an optical dual-selective chemosensor toward Bi3+ ions as well as pH changes. In specific, this senor is selective to Bi3+ ions, which turn-on the fluorescence upon their interaction; otherwise, LH fluorescence is gradually turned-off when the pH of the medium rises …

 

Manuel A.Treto-Suárez, Yoan Hidalgo-Rosa, Eduardo Schott, DayanPáez-Hernández, Ximena Zarate. Fluorescence turn-on and turn-off mechanisms of a dual-selective chemosensor of Bi3+ and pH changes: Insights from a theoretical perspective. Dyes and Pigments, Volume 185, Part A, February 2021, 108934, https://doi.org/10.1016/j.dyepig.2020.108934

MULTI-LAYER TI3C2TX-NANOPARTICLES (MXENES) AS SOLID LUBRICANTS – ROLE OF SURFACE TERMINATIONS AND INTERCALATED WATER

MXenes, a new class of 2-dimensional materials, and in particular Ti3C2Tx-nanoparticles, have attracted considerable attention in energy storage and catalysis lately. Despite having a weakly-bounded multi-layered structure with self-lubricating ability, the usage of MXenes for tribological purposes …

 

Andreas Rosenkranz, Philipp G.Grützmacher, Rodrigo Espinoza,Victor M. Fuenzalida, Elodie Blanco, Néstor Escalona, Francisco J.Gracia, Roberto Villarroel, Liangcha, Guoe Ruiyan, Kange Frank Mücklich, Sebastian Suarez, Zhenyu Zhang. Multi-layer Ti3C2Tx-nanoparticles (MXenes) as solid lubricants – Role of surface terminations and intercalated water. Applied Surface Science, Volume 494, 15 November 2019, Pages 13-21, https://doi.org/10.1016/j.apsusc.2019.07.171

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