Mostrando 10 resultados de: 25
Publisher
Journal of Physical Chemistry C(6)
Inorganica Chimica Acta(3)
Journal of Computational Methods in Sciences and Engineering(3)
Physical Chemistry Chemical Physics(3)
Angewandte Chemie - International Edition(2)
Área temáticas
Química física(19)
Química inorgánica(14)
Ingeniería y operaciones afines(10)
Tecnología de productos químicos industriales(6)
Química analítica(4)
Área de conocimiento
Ciencia de materiales(12)
Catálisis(11)
Química teórica(6)
Ingeniería química(4)
Bioquímica(2)
First 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, Peter Darwin Iza Toapanta, 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: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: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:scopusA new complex of copper-phosphole. Synthesis, characterization and evaluation of biological activity
ArticleAbstract: As part of the search for effective cancer chemotherapy, we describe here the synthesis, characterizPalabras claves:Cytotoxicity, DNA, Metal–phosphole complexes, Phosphole, ThioredoxinAutores:Alba Beatriz Vidal, Alfonso S., Castro W., Fernández M., González S., Higuera-Padilla A.R., Reiber A., Taylor P., Urdanibia I., Yomaira OteroFuentes: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:scopus