Browsing by Author "Fernández Sanz, Javier"
Now showing items 1-20 of 65
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Article
A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalysts
(AIP Publishing, 2010-03)The structural and electronic properties of CeOx species supported on the rutile TiO2 110 surface have been examined by ...
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Article
Ab initio group model potentials including electron correlation effects
(AIP Publishing, 2000-10)A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole ...
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Article
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
(American Institute of Physics Publising LLC, 2000)The nature of magnetic interactions and electron transfer processes in La22xSrxCuO4 systems are studied, by means of an ...
- PhD Thesis
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PhD Thesis
Adsorción de metales sobre óxidos y nitruros metálicos
(2001)La deposición de metales sobre soportes inertes constituye uno de los métodos más eficaces para preparar nuevos materiales ...
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Article
Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface
(Elsevier, 2021)The adsorption and dissociation of CO2 on TiO2(110), CeOx/TiO2(110) and Pt/CeOx/TiO2(110) surfaces has been examined using ...
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PhD Thesis
Ceria for all seasons
(2013)Within this chapter we have tried to highlight the importance, versatility and potential of ceria-based materials. We have ...
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Article
Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition
(American Physical Society, 2009)The stability and structural properties of titanium oxynitrides, TiN1-x Ox, of different compositions are theoretically ...
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Article
Charting the Lattice Thermal Conductivities of I-III-VI2Chalcopyrite Semiconductors
(American Chemical Society, 2022)Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materials, but their thermoelectric ...
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Article
Communication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electrons
(American Institute of Physics Publising LLC, 2012)Density functional theory (DFT) based approaches within the local-density approximation or generalized gradient approximation ...
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Article
Comprehensive Experimental and Theoretical Study of the CO + NO Reaction Catalyzed by Au/Ni Nanoparticles
(American Chemical Society, 2019)The catalytic and structural properties of five different nanoparticle catalysts with varying Au/Ni composition were studied ...
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Article
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles
(American Chemical Society, 2017)The essential role of oxygen in enabling heterogeneously catalyzed Glaser-Hay coupling of phenylacetylene on Ag(100) was ...
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Article
Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal-Oxide Interface and the Mechanism of the WGS Reaction
(American Chemical Society, 2016)Experimental techniques and DFT calculations have been combined to study and compare the effect of the metal-substrate ...
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PhD Thesis
Desarrollo y aplicación de métodos teóricos en el estudio de reacciones de transferencia electrónica en sistemas de valencia mixta
(1998-05-08)La Memoria está organizada en seis capítulos y dos apéndices. En el Capítulo 1, se presenta una breve introducción a las ...
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PhD Thesis
Descripción Mecanocuántica de Fenómenos Locales : Adsorción e Interacciones Magnéticas en Sólidos Iónicos
(1994)Un gran número de procesos en sistemas con muchos electrones dependen de las interacciones que ocurren en un pequeño grupo ...
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PhD Thesis
Diseño computacional de catalizadores: efecto promotor del potasio en la reacción de WGS sobre sistemas metálicos, óxidos y mixtos
(2021-10-01)En este trabajo se ha profundizado en el estudio del diseño de nuevos catalizadores para la reacción de desplazamiento de ...
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Article
Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study
(AIP Publishing, 2012-09)A theoretical study of the H2O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations ...
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Article
Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface
(American Physical Society, 2008)We present a study concerning the effect of the on site d-d Coulomb interaction energy U on the band-gap states of ...
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Article
Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells
(Royal Society of Chemistry, 2017)Because of the different components that constitute a quantum dots solar cells, QDSCs, and the difficulty of experimentally ...
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PhD Thesis
Electronic and structural properties of metal chalcogenides quantum dots. A theoretical study based on first-principles calculations
(2014-01-17)En esta tesis se presenta resultados de puntos cuánticos (PCs) que se ha descrito a través de métodos ab-initio. Se ...