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Simulación de catalizadores, reactividad de superficies de TiO2 y SnO2 dopadas con C, N y Sb, interfases metal/soporte, y propiedades electrónicas de sistemas de tipo colorante/soporte

Referencia: MAT2008-04918

Tipo: Proyecto de investigación
Programa financiador: Plan Nacional del 2008
Entidad financiadora: Ministerio de Educación y Ciencia
Ámbito: Nacional
Convocatoria competitiva:
Fecha de inicio: 01/01/2009
Fecha de fin: 31/12/2011
Participantes en la financiación
Nombre Rol
Fernández Sanz, Javier Responsable
Márquez Cruz, Antonio Marcial Investigador/a
San Miguel Barrera, Miguel Ángel Investigador/a
Oviedo López, Jaime Investigador/a
Cruz Hernández, Norge Investigador/a
Sánchez de Armas, María del Rocío Investigador/a
Ortega Garcia, Yanaris Investigador/a
Nadler, Roger Investigador/a
Menéndez Proupin, Eduardo Ariel Investigador/a
Graciani Alonso, Jesús Investigador/a
Nadler, Roger Contratado
Plata Ramos, José Javier Contratado
Feria Hernández, Leticia Contratado
Zayed Ala'Omar, Hasan Contratado
Publicaciones relacionadas
Tipo Año Título Fuente
Artículo 2013 Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces THEORETICAL CHEMISTRY ACCOUNTS
Ponencia 2013 Effect of structure and size on the excited states dynamics of CaArn clusters EUROPEAN PHYSICAL JOURNAL D
Artículo 2012 Communication: Improving the density functional theory plus U description of CeO2 by including the contribution of the O 2p electrons JOURNAL OF CHEMICAL PHYSICS
Artículo 2012 Making Photo-selective TiO2 Materials by Cation-Anion Codoping: From Structure and Electronic Properties to Photoactivity JOURNAL OF PHYSICAL CHEMISTRY C
Artículo 2011 CO Oxidation on Inverse CeOx/Cu(111) Catalysts: High Catalytic Activity and Ceria-Promoted Dissociation of O-2 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo 2011 Comparative study on the performance of hybrid DFT functionals in highly correlated oxides: the case of CeO2 and Ce2O3 JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Artículo 2011 Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo 2011 Structural Defects in W-Doped TiO2 (101) Anatase Surface: Density Functional Study JOURNAL OF PHYSICAL CHEMISTRY C
Artículo 2011 Understanding Acetaldehyde Thermal Chemistry on the TiO2 (110) Rutile Surface: From Adsorption to Reactivity JOURNAL OF PHYSICAL CHEMISTRY C
Artículo 2010 Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory THEORETICAL CHEMISTRY ACCOUNTS
Revisión 2010 Density functional theory study of the interaction of Cu, Cg, and Au atoms with the regular CeO2 (111) surface JOURNAL OF PHYSICAL CHEMISTRY C
Artículo 2010 Effect of interface structure on the Ru on HfO2 work function JOURNAL OF MATERIALS SCIENCE
Artículo 2010 Gold, Copper, and Platinum Nanoparticles Dispersed on CeOx/TiO2(110) Surfaces: High Water-Gas Shift Activity and the Nature of the Mixed-Metal Oxide at the Nanometer Level JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo 2009 A Density Functional Study of Initial Steps in the Oxidation of Early Transition Metal Nitrides, MN (M = Sc, Ti, and V) JOURNAL OF PHYSICAL CHEMISTRY C
Artículo 2009 Ca Deposition on TiO2(110) Surfaces: Insights from Quantum Calculations JOURNAL OF PHYSICAL CHEMISTRY C
Artículo 2009 Carbon Doping of the TiO2 (110) Rutile Surface. A Theoretical Study Based on DFT CHEMISTRY OF MATERIALS
Artículo 2009 Changing the physical and chemical properties of titanium oxynitrides TiN1-xOx by changing the composition PHYSICAL REVIEW B
Artículo 2009 Electronic charge transfer between ceria surfaces and gold adatoms: a GGA plus U investigation PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo 2009 High catalytic activity of Au/CeOx/TiO2(110) controlled by the nature of the mixed-metal oxide at the nanometer level PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Artículo 2009 Redox properties of gold-substituted zirconia surfaces JOURNAL OF MATERIALS CHEMISTRY
Artículo 2009 Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study JOURNAL OF PHYSICAL CHEMISTRY C
Artículo 2009 Water-Gas Shift Reaction on a Highly Active Inverse CeOx/Cu(111) Catalyst: Unique Role of Ceria Nanoparticles ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Artículo 2008 Atomic layer deposition of hafnium oxide from hafnium chloride and water JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Nota: la fuente de financiación de las publicaciones se ha obtenido de WOS