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Effect 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:scopusSingle Ni Sites Supported on CeO <inf>2</inf> (111) Reveal Cooperative Effects in the Water-Gas Shift Reaction
ArticleAbstract: Density functional theory (DFT) calculations have been performed to study the water-gas shift (WGS)Palabras claves:Autores:Ganduglia-Pirovano M.V., Leticia Feria, Lustemberg P.G.Fuentes:scopusThe flexible surface revisited: Adsorbate-induced reconstruction, homocoupling, and sonogashira cross-coupling on the Au(100) surface
ArticleAbstract: Phenylacetylene (PA) and iodobenzene (IB) are prototypical reactants in Sonogashira cross-coupling.Palabras claves:Autores:Gonzalez-Elipe A.R., L. Feria Hernandez, Lambert R.M., Leticia Feria, Sanchez-Sanchez C., Sanz J.F., Yubero F.Fuentes:rraaescopusTheoretical 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