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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:scopusCO <inf>2</inf> activation and methanol synthesis on novel Au/TiC and Cu/TiC catalysts
ArticleAbstract: Small Cu and Au particles in contact with a TiC(001) surface undergo a charge polarization that makePalabras claves:Autores:Alba Beatriz Vidal, Evans J., Illas F., Leticia Feria, Liu P., Nakamura K., Rodríguez J.A., Takahashi Y.Fuentes:scopusCO<inf>2</inf> hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC catalysts: Production of CO, methanol, and methane
ArticleAbstract: Small Au, Cu, and Ni particles in contact with TiC(0 0 1) display a very high activity for the catalPalabras claves:CO activation 2, CO production, Metal carbides, Methane synthesis, Noble metalsAutores:Alba Beatriz Vidal, Evans J., Illas F., Leticia Feria, Liu P., Nakamura K., Rodríguez J.A.Fuentes:scopusActivation energy calculation for the retro-ene elimination reaction of propylene from diallyl ether
ArticleAbstract: The activation energy for the retro-ene elimination of propylene from diallyl ether was calculated aPalabras claves:Ab initio, Diallyl ether, Retro-ene reaction, Topology of the electronic charge density, Transition stateAutores:Alba Beatriz Vidal, Añez R., Fermín J.R., Izquierdo R., Rodríguez L.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: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