Author profile: Fernández Sanz, Javier
Institutional data
| Name | Fernández Sanz, Javier |
| Department | Química Física |
| Knowledge area | Química Física |
| Professional category | Catedrático de Universidad |
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Statistics
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No. publications
69
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No. visits
9499
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No. downloads
15760
| Publications |
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Article
 High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites
(American Chemical Society, 2024)
Thermal and electronic transport properties are the keys to many technological applications of materials. Thermoelectric, ... |
Article
 Theoretical Investigation of the Lattice Thermal Conductivities of II-IV-V2 Pnictide Semiconductors
(AMER Chemical Society, 2023)
Ternary pnictide semiconductors with II−IV−V2 stoichiometry hold potential as cost-effective thermoelectric materials with ... |
Article
Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring
(Royal Society of Chemistry, 2023)
Nanostructuring is a well-established approach to improve the thermoelectric behavior of materials. However, its effectiveness ... |
Article
 Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
(Royal Society of Chemistry, 2022)
Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low ... |
Article
Optoelectronic properties of Ag2S/graphene and FeS2/ graphene nanostructures and interfaces: A density functional study including dispersion forces
(Springer, 2022)
The optoelectronic properties of several Ag2S/graphene and FeS2/graphene nanostructures are examined through density ... |
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 ... |
PhD Thesis
Diseño computacional de catalizadores: efecto promotor del potasio en la reacción de WGS sobre sistemas metálicos, óxidos y mixtos
(2021)
En este trabajo se ha profundizado en el estudio del diseño de nuevos catalizadores para la reacción de desplazamiento de ... |
Article
Understanding the active sites of boron nitride for CWPO: An experimental and computational approach
(Elsevier, 2021)
Hexagonal boron nitride (h-BN) has been explored as a catalyst for degrading persistent organic pollutants in wastewater ... |
Article
High-throughput screening of the thermoelastic properties of ultrahigh-temperature ceramics
(American Chemical Society, 2021)
Ultrahigh-temperature ceramics (UHTCs) are a group of materials with high technological interest because of their applications ... |
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 ... |
Article
Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
(Wiley, 2019)
Ceria‐titania interfaces play a crucial role in different chemical processes but are especially promising for the ... |
PhD Thesis
Propiedades optoelectrónicas de óxidos y sulfuros metálicos
(2019)
En esta tesis se ha llevado a cabo un estudio basado en la teoría del funcional de la densidad sobre las propiedades ... |
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 ... |
Article
Water-Gas Shift Reaction on K/Cu(111) and Cu/K/TiO2(110) Surfaces: Alkali Promotion of Water Dissociation and Production of H2
(American Chemical Society, 2019)
The addition of potassium atoms to Cu(111) and Cu/TiO2(110) surfaces substantially enhances the rate for water dissociation ... |
Article
Nanoimaging of Organic Charge Retention Effects: Implications for Nonvolatile Memory, Neuromorphic Computing, and High Dielectric Breakdown Devices
(American Chemical Society, 2019)
While a large variety of organic and molecular materials have been found to exhibit charge memory effects, the underlying ... |
Article
Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2–Y2O3: an example of catalyst design
(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 ... |
Article
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
(Springer Verlag, 2017)
We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n ... |
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 ... |
Article
First Principles Study of Nickel Complex with 1,3-dithiole-2-thione-4,5-dithiolate Ligands as Model Photosensitizers
(Springer Verlag, 2017)
Dye-sensitized solar cells (DSSCs) have become in one important and promising technology in the photovoltaic field. The ... |
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 ... |
Article
Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
(Springer Verlag, 2017)
Interfacial tension of some hydrocarbon/water systems, including a mixture of aliphatic and aromatic hydrocarbons, has ... |
Article
Visible Light-Driven H2 Production over Highly Dispersed Ruthenia on Rutile TiO2 Nanorods
(American Chemical Society, 2016)
The immobilization of miniscule quantities of RuO2 (∼0.1%) onto one-dimensional (1D) TiO2 nanorods (NRs) allows H2 evolution ... |
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 ... |
Article
Potassium and Water Coadsorption on TiO2(110): OH-Induced Anchoring of Potassium and the Generation of Single-Site Catalysts
(American Chemical Society, 2016)
Potassium deposition on TiO2(110) results in reduction of the substrate and formation of loosely bound potassium species ... |
Article
Inverse Oxide/Metal Catalysts in Fundamental Studies and Practical Applications: A Perspective of Recent Developments
(American Chemical Society, 2016)
Inverse oxide/metal catalysts have shown to be excellent systems for studying the role of the oxide and oxide-metal interface ... |
Article
Graphenes as Efficient Metal-Free Fenton Catalysts
(Wiley-Blackwell, 2015)
Reduced graphene oxide exhibits high activity as Fenton catalyst with HO. radical generation efficiency over 82 % and ... |
Article
When ruthenia met titania: achieving extraordinary catalytic activity at low temperature by nanostructuring of oxides
(Royal Society of Chemistry, 2015)
Nanostructured RuOx/TiO2(110) catalysts have a remarkable catalytic activity for CO oxidation at temperatures in the range ... |
Article
Sonogashira cross-coupling and homocoupling on a silver surface: Chlorobenzene and phenylacetylene on Ag(100)
(American Chemical Society, 2015)
Scanning tunneling microscopy, temperature-programmed reaction, near-edge X-ray absorption fine structure spectroscopy, ... |
PhD Thesis
Electronic and structural properties of metal chalcogenides quantum dots. A theoretical study based on first-principles calculations
(2014)
En esta tesis se presenta resultados de puntos cuánticos (PCs) que se ha descrito a través de métodos ab-initio. Se ... |
Article
Surface oxygen vacancies in gold based catalysts for CO oxidation
(RSC Publishing, 2014)
Experimental catalytic activity measurements, Diffuse Reflectance Infrared Fourier Spectroscopy, and Density Functional ... |
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 ... |
Article
Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study
(AIP Publishing, 2012)
A theoretical study of the H2O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations ... |
Article
Molecular modification of coumarin dyes for more efficient dye sensitized solar cells
(AIP Publishing, 2012)
In this work, new coumarin based dyes for dye sensitized solar cells (DSSC) have been designed by introducing several ... |
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 ... |
PhD Thesis
Modificación de las propiedades de los óxidos de Titanio y de Cerio mediante dopado con carbono y nitrógeno. Influencia sobre la interacción metal-soporte
(2012)
En nuestro trabajo nos centramos en el estudio de dos familias de óxidos con propiedades de gran interés fotocatalítico, ... |
Article
Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity
(Baltzer Science Publishers, 2011)
A series of titanium oxide catalysts modified with yttrium has been prepared by sol¿gel method and their structural ... |
PhD Thesis
Simulación de la actividad del colorante en el proceso de captación de energía en celdas solares sensibilizadas
(2010)
En este trabajo se han estudiado mediante métodos cuánticos que se describen en el capítulo 1 diferentes aspectos relacionados ... |
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)
The structural and electronic properties of CeOx species supported on the rutile TiO2 110 surface have been examined by ... |
Article
On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
(AIP Publishing, 2009)
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated ... |
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 ... |
Article
High catalytic activity of Au/CeO x/TiO 2(110) controlled by the nature of the mixed-metal oxide at the nanometer level
(National Academy of Sciences, 2009)
Mixed-metal oxides play a very important role in many areas of chemistry, physics, materials science, and geochemistry. ... |
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 ... |
Article
Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface
(American Physical Review, 2007)
The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular ... |
Article
Interaction of oxygen with TiN (001): N↔O exchange and oxidation process
(AIP Publishing, 2007)
This work presents a detailed experimental and theoretical study of the oxidation of TiN(001) using a combination of ... |
Article
N doping of TiO 2(110) Photoemission and density-functional studies
(AIP Publishing, 2006)
The electronic properties of N-doped rutile TiO2(110) have been investigated using synchrotron-based photoemission and ... |
Article
The constrained space orbital variation analysis for periodic ab initio calculations
(AIP Publishing, 2006)
The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in ... |
Article
First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces
(American Physical Society, 2006)
We have carried out a systematic theoretical study of the surfaces of monoclinic hafnia (Hf O2) using plane waves and ... |
Article
Proposal for a modified Møller-Plesset perturbation theory
(American Physical Society, 2006)
A modified version of the Møller-Plesset approach for obtaining the correlation energy associated with a Hartree-Fock ... |
Article
Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
(AIP Publishing, 2005)
Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical ... |
Article
Mechanism of Cu deposition on the α−Al2O3 (0001) surface
(American Physical Society, 2005)
The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as ... |
Article
Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations
(American Physical Society, 2005)
Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, ... |
Article
Oxygen vacancies on TiO2 (110) from first principles calculations
(AIP Publishing, 2004)
We have carried out a systematic study of oxygen vacancy formation on the TiO2 ~110! surface by means of plane-wave ... |
Article
Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
(AIP Publishing, 2002)
The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model ... |
Article
Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
(American Physical Society, 2002)
The Pd/α-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this ... |
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 ... |
Article
Ab initio group model potentials including electron correlation effects
(AIP Publishing, 2000)
A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole ... |
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 ... |
Article
Local character of magnetic coupling in ionic solids
(American Physical Society, 1999)
Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy differences ... |
PhD Thesis
Desarrollo y aplicación de métodos teóricos en el estudio de reacciones de transferencia electrónica en sistemas de valencia mixta
(1998)
La Memoria está organizada en seis capítulos y dos apéndices. En el Capítulo 1, se presenta una breve introducción a las ... |
PhD Thesis
Simulación mediante dinámica molecular de óxidos metálicos en materiales refractarios
(1998)
El objetivo de esta memoria se centra en la obtención de una metodología que permita simular las propiedades estructurales ... |
Article
Molecular-dynamics simulations of premelting processes in Cr2O3
(American Physical Society, 1998)
Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures ... |
Article
Molecular-dynamics simulations of (NaO2)x(SiO2)1-x glasses: Relation between distribution and diffusive behavior of Na atoms
(American Physical Society, 1998)
Molecular-dynamics simulations of sodium silicate glasses in a range of alkali concentration going from 1.8% to 33.33% ... |
Article
Molecular-dynamics simulations of liquid aluminum oxide
(American Physical Society, 1998)
The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based ... |
Minor Thesis
Métodos Ab Initio aplicados al cálculo del elemento matriz de transferencia eléctrónica en compuestos de valencia mixta Cu (I)-Cu(II)
(1995)
La omnipresencia e importancia de las reacciones de transferencia electrónica que se dan en la naturaleza han motivado que ... |
PhD Thesis
Estructura electrónica y molecular de carbenos y estannilenos de zinc: fototransposición carbeno-carbino de zinc
(1994)
La química de los carbenos metálicos constituye un interesante campo de estudio dentro de la química organometálica debido ... |
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 ... |
Article
Surface structure of cubic aluminum oxide
(American Institute of Physics Publising LLC, 1994)
Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure ... |
| PhD Thesis |
PhD Thesis
Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14
(1991)
La fotoquímica de los carbonilos de metales de transición y derivados es un campo en el que se ha venido desarrollando ... |