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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:scopusAtoms in Molecules Theory for exploring the crystal structure and bond nature of the MoS<inf>2</inf> bulk
ArticleAbstract: MoS2 bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describPalabras claves:Atoms in molecules theory, density functional theory, Hydrodesulfurization, Molybdenum sulfideAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes: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:scopusDetermining the behavior of RuO<inf>x</inf> nanoparticles in mixed-metal oxides: Structural and catalytic properties of RuO<inf>2</inf>/TiO <inf>2</inf>(110) surfaces
ArticleAbstract: Hot off the wire: Scanning tunneling microscopy, X-ray photoelectron spectroscopy, and density functPalabras claves:CO oxidation, Heterogeneous catalysis, nanocatalysts, ruthenium oxide, TitaniaAutores:Alba Beatriz Vidal, Evans J., Graciani J., Kundu S., Liu P., Ramírez P.J., Rodríguez J.A., Sanz J.F., Senanayake S.D., Stacchiola D.J., Yang F.Fuentes:scopusFirst principles study of low miller index RuS<inf>2</inf> surfaces in hydrotreating conditions
ArticleAbstract: Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the GPalabras claves:Autores:Alba Beatriz Vidal, David Santiago Coll, Grillo M.E., Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusFirst-principles study of the nature of niobium sulfide catalyst for hydrodesulfurization in hydrotreating conditions
ArticleAbstract: For the metal-edge of pure NbS2 catalyst mixed with Mo and promoted with V, Fe, Co, and Ni, densityPalabras claves:Autores:Alba Beatriz Vidal, Cecilia A. Paredes, David Santiago Coll, Dick Zambrano Salinas, Eduardo V. Ludeña, Henriquez F., Jímenez D.M., Mauricio Heriberto Cornejo, P. Iza, Peter Iza, Yosslen R. ArayFuentes:googlescopusFirst-principles study of the nature of small nickel sulfide particles
ArticleAbstract: The nature of small nickel sulfide clusters was explored using the atoms in molecules theory and a bPalabras claves:Atoms in molecules, density functional theory, Electrostatic potential, First-principles atomic thermodynamic, Hydrodesulfurization, Nickel sulfide particlesAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusImportance of the metal-oxide interface in catalysis: In situ studies of the water-gas shift reaction by ambient-pressure X-ray photoelectron spectroscopy
ArticleAbstract: Where oxide and metals meet: The activation of an efficient associative mechanistic pathway for thePalabras claves:Ceria, Heterogeneous catalysis, nanocatalysis, surface chemistry, water-gas shift reactionAutores:Agnoli S., Alba Beatriz Vidal, Axnanda S., Baber A.E., Chang R., Evans J., Graciani J., Kundu S., Leticia Feria, Liu P., Liu Z., Mudiyanselage K., Rodríguez J.A., Sanz J.F., Senanayake S.D., Stacchiola D.J.Fuentes:scopus