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Journal of Physical Chemistry C(4)
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Critical 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:googlescopusAdsorption and oxidation of NO on Au(1 1 1) surface: Density functional studies
ArticleAbstract: Experiments reveal that NO molecules react with atomic O on the Au(1 1 1) surface at low temperaturePalabras claves:Autores:Illas F., Neyman K.M., Silvia González Pérez, Torres D.Fuentes:googlescopusDouble-well potential energy surface in the interaction between h-BN and Ni(111)
ArticleAbstract: Density functional theory calculations with non-local correlation functionals, properly accounting fPalabras claves:Autores:Grau-Crespo R., Illas F., Jorge Ontaneda, Viñes F.Fuentes:scopusEffect 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 promoting role of Ag in selective hydrogenation reactions over Pd-Ag bimetallic catalysts: A theoretical study
ArticleAbstract: The surface structure of Pd-Ag alloy and its alteration in the presence of atomic hydrogen have beenPalabras claves:Autores:Freund H.J., Illas F., Neyman K.M., Shaikhutdinov S., Silvia González PérezFuentes:googlescopusRole of Au-C interactions on the catalytic activity of Au nanoparticles supported on TiC(001) toward molecular oxygen dissociation
ArticleAbstract: High-resolution photoemission and density functional calculations on realistic slab surface models wPalabras claves:Autores:Illas F., Jirsak T., Leticia Feria, Nakamura K., Rodríguez J.A., Takahashi Y.Fuentes:scopusTheoretical study of NO dissociation on stepped Rh(221) and Rh Cu(221) surfaces
ArticleAbstract: Periodic density functional calculations are reported for NO dissociation on the Rh(221) and RhCu(22Palabras claves:Autores:Illas F., Loffreda D., Sautet P., Silvia González PérezFuentes:googlescopusTheoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticles
ArticleAbstract: The CO interaction with bimetallic RhCu surface models representing several compositions has been stPalabras claves:alloys, Carbon monoxide, Chemisorption, Density functional calculations, Metallic surfacesAutores:Illas F., Silvia González Pérez, Sousa C.Fuentes:googlescopusTheoretical study of the interaction of CO on TiC(001) and Au nanoparticles supported on TiC(001): Probing the nature of the Au/TiC interface
ArticleAbstract: The interaction of CO with the bare TiC(001) surface and with Au n (n = 4, 9, 13) nanoparticles suppPalabras claves:Autores:Asara G.G., Florez E., Illas F., Leticia Feria, Liu P., Ricart J.M., Rodríguez J.A.Fuentes:scopus