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Journal of Physical Chemistry C(6)
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Atoms 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:scopusA 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: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: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: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:scopusEthanol photoreaction on RuO<inf>x</inf>/Ru-modified TiO<inf>2</inf>(110)
ArticleAbstract: During the photochemical reaction of organic molecules on oxide surfaces, radicals are formed and paPalabras claves:Autores:Alba Beatriz Vidal, Idriss H., Kundu S., Liu P., Nadeem M.A., Rodríguez J.A., Senanayake S.D., Stacchiola D.J.Fuentes:scopus