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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
Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail
(Elsevier, 2017)
The aim of this work was to investigate the influence of the incorporation of substituents at the end of the hydrophobic tail on the binding of cationic surfactants to α-, β-, and -cyclodextrins. The equilibrium binding ...
Artículo
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 elucidated by STM, laboratory and synchrotron photoemission, and DFT calculations. In the absence of ...
Artículo
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 ability for a sensitizer to harvest light photons and inject the excited electrons into a photoanode, ...
Artículo
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 Theory calculations are used to investigate the role and dynamics of surface oxygen vacancies in the ...
Tesis Doctoral
Ceria for all seasons
(2013)
Within this chapter we have tried to highlight the importance, versatility and potential of ceria-based materials. We have seen how it is possible to tailor its properties modifying the synthesis process. Moreover, ceria ...
Artículo
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 isolate the effect of each of them on the adsorption spectra of the system, we have modeled different ...
Artículo
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 been estimated on the basis of molecular dynamics simulations. The dependence of the interfacial ...