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Listar Artículos (Química Física) por autor "Fernández Sanz, Javier"
Mostrando ítems 1-20 de 48
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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
Graciani Alonso, Jesús; Plata Ramos, José Javier; Fernández Sanz, Javier; Liu, Ping; Rodríguez, José A. (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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Ab initio group model potentials including electron correlation effects
Cruz Hernández, Norge; Fernández Sanz, Javier (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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Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
Jiménez Calzado, Carmen; Fernández Sanz, Javier; Malrieu, J.P. (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 ...
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Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface
Grinter, David C.; Graciani Alonso, Jesús; Palomino, Robert M.; Xu, Fang; Waluyo, Iradwikanari; Fernández Sanz, Javier; Senanayake, Sanjaya D.; Rodríguez, José A. (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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Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition
Graciani Alonso, Jesús; Hamad, Said; Fernández Sanz, Javier (American Physical Society, 2009)The stability and structural properties of titanium oxynitrides, TiN1-x Ox, of different compositions are theoretically ...
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Charting the Lattice Thermal Conductivities of I-III-VI2Chalcopyrite Semiconductors
Plata Ramos, José Javier; Posligua, Víctor; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Grau Crespo, Ricardo (American Chemical Society, 2022)Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materials, but their thermoelectric ...
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Communication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electrons
Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (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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Comprehensive Experimental and Theoretical Study of the CO + NO Reaction Catalyzed by Au/Ni Nanoparticles
Kyriakou, Georgios; Márquez Cruz, Antonio Marcial; Holgado, Juan Pedro; Taylor, Martin J.; Wheatley, Andrew E.H.; Mehta, Joshua P.; Fernández Sanz, Javier; Beaumont, Simon K.; Lambert, Richard M. (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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Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles
Orozco, Noé; Kyriakou, Georgios; Beaumont, Simon K.; Fernández Sanz, Javier; Holgado, Juan P.; Taylor, Martin J.; Espinós Manzorro, Juan Pedro; Márquez Cruz, Antonio Marcial; Watson, David J.; Rodríguez González-Elipe, Agustín; Lambert, Richard M. (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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Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal-Oxide Interface and the Mechanism of the WGS Reaction
Plata Ramos, José Javier; Graciani Alonso, Jesús; Evans, Jaime; Rodriguez, José A.; Fernández Sanz, Javier (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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Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study
Nadler, Roger; Fernández Sanz, Javier (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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Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface
Jiménez Calzado, Carmen; Cruz Hernández, Norge; Fernández Sanz, Javier (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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Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells
Amaya Suárez, Javier; Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (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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First Principles Study of Nickel Complex with 1,3-dithiole-2-thione-4,5-dithiolate Ligands as Model Photosensitizers
Paes, L. W. C; Amaya Suárez, Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (Springer Verlag, 2017)Dye-sensitized solar cells (DSSCs) have become in one important and promising technology in the photovoltaic field. The ...
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First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces
Mukhopadhyay, Atashi B.; Fernández Sanz, Javier; Musgrave, Charles B. (American Physical Society, 2006)We have carried out a systematic theoretical study of the surfaces of monoclinic hafnia (Hf O2) using plane waves and ...
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Graphenes as Efficient Metal-Free Fenton Catalysts
Espinosa, Juan C.; Navalõn, Sergio; Primo, Ana; Moral, Mónica; Fernández Sanz, Javier; Álvaro, Mercedes; García, Hermenegildo (Wiley-Blackwell, 2015)Reduced graphene oxide exhibits high activity as Fenton catalyst with HO. radical generation efficiency over 82 % and ...
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Artículo
High catalytic activity of Au/CeO x/TiO 2(110) controlled by the nature of the mixed-metal oxide at the nanometer level
Park, Joon B.; Graciani Alonso, Jesús; Evans, Jaime; Stacchiola, Dario; Ma, Shuguo; Liu, Ping; Nambu, Akira; Fernández Sanz, Javier; Hrbek, Jan; Rodríguez, José A. (National Academy of Sciences, 2009)Mixed-metal oxides play a very important role in many areas of chemistry, physics, materials science, and geochemistry. ...
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High-throughput screening of the thermoelastic properties of ultrahigh-temperature ceramics
Nath, Pinku; Plata Ramos, José Javier; Santana Andreo, Julia; Blancas, Ernesto J.; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (American Chemical Society, 2021)Ultrahigh-temperature ceramics (UHTCs) are a group of materials with high technological interest because of their applications ...
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Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2–Y2O3: an example of catalyst design
Plata Ramos, José Javier; Romero Sarria, Francisca; Amaya Suárez, Javier; Márquez Cruz, Antonio Marcial; Laguna Espitia, Oscar Hernando; Odriozola Gordón, José Antonio; Fernández Sanz, Javier (The Royal Society of Chemistry, 2018)In the last ten years, there has been an acceleration in the pace at which new catalysts for the watergas shift reaction ...
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Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface
San Miguel Barrera, Miguel Ángel; Oviedo López, Jaime; Fernández Sanz, Javier (American Physical Review, 2007-08-06)The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular ...