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A simple method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy
ArticleAbstract: Abstract The average local ionization energy (I(r)) was tested as a theoretical descriptor of the ToPalabras claves:Average local ionization energy, Cone angle, Electrostatic potential, Phosphines and Phosphites basicity, Tolman electronic parameterAutores:Alba Beatriz Vidal, Añez R., David Santiago Coll, Ocando-Mavárez E., Rodríguez J.A., Sierraalta A.Fuentes:scopusDFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene
ArticleAbstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechloPalabras claves:chlorobenzene, DFT, HDC, Molybdenum carbides, presulphidingAutores:Alba Beatriz Vidal, Añez R., Bastardo A., Betancourt P., David Santiago Coll, Del Toro R.S., Joaquin L. Brito, Rodríguez J.A., Velásquez M., Yosslen R. ArayFuentes:scopusDFT thermodynamic study of the adsorption of CO<inf>2</inf> and H<inf>2</inf>O on W<inf>3</inf>O<inf>x</inf>/M(1 1 1) (x = 6 or 9 and M = Cu, Ag or Au). Insight for the water-gas shift reaction
ArticleAbstract: DFT calculations were performed to study the adsorption of CO2 and H2O on the inverse W3Ox/M(1 1 1)Palabras claves:CO 2, H O 2, Inverse WO /M(111) catalysts 3, water-gas shift reactionAutores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.Fuentes:scopusDensity functional study of water-gas shift reaction on M <inf>3</inf>O <inf>3x</inf>/Cu(111)
ArticleAbstract: Density functional theory (DFT) was employed to study the water dissociation and water-gas shift (WGPalabras claves:Autores:Alba Beatriz Vidal, Liu P.Fuentes:scopusUnraveling the Structure and Surface Chemistry of the Phosphosulfide Phase Formed on Ni<inf>2</inf>P under Hydrodesulfurization Reaction Conditions: A DFT Study
ArticleAbstract: There is experimental evidence that the actual active phase of the Ni2P catalyst under hydrodesulfurPalabras claves:Autores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.Fuentes:scopusTheoretical study of the mechanisms for the homogenous gas-phase elimination kinetics of some 2-hydroxynitroalkanes
ArticleAbstract: Theoretical studies for the kinetics of the gas phase elimination of 2-hydroxynitroalkanes were carrPalabras claves:"ab initio" calculations, kinetics, Pyrolysis; 2-hydroxy nitroalkanes, reaction mechanism, Transition state structure, Unimolecular eliminationAutores:Alba Beatriz Vidal, Añez R., Chuchania G., Córdova-Sintjago T.C., Izquierdo R., Sierraalta A.Fuentes:scopus