Buscar
Mostrando ítems 1-10 de 22
Artículo
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 turnover numbers of 4540 and 15023 for phenol degradation and H2O2 consumption, respectively. These ...
Artículo
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 of 350-375 K. On the other hand, the RuO2(110) surface has no activity. The state-of-the-art DFT ...
Artículo
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 from water under visible light irradiation. Rod-like rutile TiO2 structures, exposing preferentially ...
Artículo
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 frameworks fail to predict the correct electron localization in strongly correlated systems due ...
Artículo
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 are designed and synthesized. Pt-based catalysts remain the best solution when only activity is ...
Artículo
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 nanoparticles with n=4-32. Particular care has been taken on the correct description of their electronic ...
Artículo
Molecular modification of coumarin dyes for more efficient dye sensitized solar cells
(AIP Publishing, 2012-05)
In this work, new coumarin based dyes for dye sensitized solar cells (DSSC) have been designed by introducing several substituent groups in different positions of the NKX-2311 structure. Two types of substitutions have ...
Artículo
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, and density functional theory calculations were used to study the adsorption and reactions of ...
Tesis Doctoral
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, TiO2 y CeO2, utilizando los métodos teóricos que nos brinda la Química Cuántica, específicamente, la ...
Artículo
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 means of periodic density-functional calculations that use a generalized gradient approximation ...