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CO<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:scopusAb initio study of the CH <inf>3</inf>O <inf>2</inf> self-reaction in gas phase: Elucidation of the CH <inf>3</inf>O <inf>2</inf> + CH <inf>3</inf>O <inf>2</inf> → 2CH <inf>3</inf>O + O <inf>2</inf> pathway
Conference ObjectAbstract: Ab initio electronic structure calculations have been performed to determine the mechanism governingPalabras claves:Methyl peroxyl radical, Self-reaction, Theoretical studyAutores:Castro M., Gonzalez C.A., Leticia FeriaFuentes: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:scopusNonconventional C–H···Cu Interaction Between Copper Cu<inf> n</inf> Clusters (n = 3–20) and Aromatic Compounds
ArticleAbstract: The present study examines bonding patterns between copper Cun clusters (n = 3–20) and aromatic compPalabras claves:Aromatic compounds, Copper clusters, Cu–arene interactions, C–H···Cu interactions, DFT studiesAutores:Camacho-Mendoza R.L., Cruz-Borbolla J., González‐Montiel S., Leticia Feria, Rangel-Peña U.J.Fuentes: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:scopusInteraction 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:scopusRole 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: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 Energetic and Possible Intermediates of the CH<inf>3</inf>CH<inf>2</inf>O<inf>2</inf> Self-Reaction
Conference ObjectAbstract: By means of ab initio and density functional theory methods we have studied the geometry and electroPalabras claves:Ethyl peroxyl radical, Self-reaction, Theoretical studyAutores:Castro M., Gonzalez C.A., Leticia FeriaFuentes:scopusTheoretical 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