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A DF-vdW study of the CH<inf>4</inf> adsorption on different Ni surfaces
ArticleAbstract: A systematic density functional (DF) theory based study of methane (CH 4) adsorption on the three loPalabras claves:DFT, Dispersión, Methane, NiAutores:Illas F., Juan Fernando García, Silvia González Pérez, Viñes F., Yody ErazoFuentes:scopusA systematic density functional study of ordered sulfur overlayers on Cu(1 1 1) and Ag(1 1 1): Influence of the adsorbate coverage
ArticleAbstract: The interaction of atomic S with the Cu(1 1 1) and Ag(1 1 1) surfaces has been studied using densityPalabras claves:Chemisorption, Copper, coverage, DFT, Poison, Promoter, SILVER, SulfurAutores:Illas F., May M., Silvia González PérezFuentes:googlescopusCritical size for O<inf>2</inf> dissociation by Au nanoparticles
ArticleAbstract: Density functional theory calculations carried out for a series of Au nanoparticles as well as for ePalabras claves:Catalysis, Density functional calculations, Gold nanoparticles, SELECTIVE OXIDATIONAutores:Illas F., Ricart J.M., Roldán A., Silvia González PérezFuentes:googlescopusCO adsorption on monometallic Pd, Rh, Cu and bimetallic PdCu and RhCu monolayers supported on Ru(0 0 0 1)
ArticleAbstract: This work presents a systematic periodic density functional study of the changes in CO adsorption onPalabras claves:Bimetallic, CO adsorption, Cu, DFT, PD, PdCu, Rh, RhCu, Supported monolayersAutores:Illas F., Silvia González PérezFuentes:googlescopusCO<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:scopusElectric field effects in the chemisorption of CO on bimetallic RhCu surface models
ArticleAbstract: Cluster models and hybrid density functional theory calculations are used to study the effect of anPalabras claves:alloys, Carbon monoxide, Chemisorption, Density functional calculations, Metallic surfaces, Surface electronic phenomena (work function, surface potential, surface states, etc.)Autores:Illas F., Silvia González Pérez, Sousa C.Fuentes:googlescopusEvidence for spontaneous CO<inf>2</inf> activation on cobalt surfaces
ArticleAbstract: Density functional calculations carried out for the interaction of CO2 with the low index faces of CPalabras claves:Autores:de la Peña O'Shea V., Fierro J.L.G., Illas F., Silvia González PérezFuentes:googlescopusEffect of the support on the electronic structure of Au nanoparticles supported on transition metal carbides: Choice of the best substrate for Au activation
ArticleAbstract: Periodic density functional theory calculations on large supercells have been carried out to investiPalabras claves:Autores:Florez E., Illas F., Leticia Feria, Rodríguez J.A., Viñes F.Fuentes:scopusOn the activation of molecular hydrogen by gold: A theoretical approximation to the nature of potential active sites
ArticleAbstract: The study of adsorption and dissociation of molecular hydrogen on single crystal Au(111) and Au(001)Palabras claves:Autores:Boronat M., Corma A., Illas F., Silvia González PérezFuentes:googlescopusInteraction of SO<inf>2</inf> with Cu/TiC(0 0 1) and Au/TiC(0 0 1): Toward a new family of DeSO<inf>x</inf> catalysts
ArticleAbstract: Experiments carried out under well-controlled conditions and density functional theory (DFT)-based cPalabras claves:Au nanoparticles, Cu nanoparticles, DeSO x, DFT, tic, XPSAutores:Illas F., Jirsak T., Leticia Feria, Rodríguez J.A.Fuentes:scopus