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Mostrando ítems 31-40 de 49
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 ...
Artículo
Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study
(AIP Publishing, 2012-09)
A theoretical study of the H2O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations with and without inclusion of dispersion correction is reported. Three different computational ...
Artículo
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 that can move easily on the oxide surface to promote catalytic activity. The results of density ...
Artículo
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 analyzed by means of first-principles periodic density-functional calculations. We show that at ...
Artículo
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. Recently, there has been a strong interest in understanding phenomena associated with the deposition ...
Artículo
Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
(AIP Publishing, 2005-12)
Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical pair potentials describing the atom force field. The interaction between Ti–N, Ti–Ti, N–N, Au–Au, ...
Artículo
Oxygen vacancies on TiO2 (110) from first principles calculations
(AIP Publishing, 2004-10)
We have carried out a systematic study of oxygen vacancy formation on the TiO2 ~110! surface by means of plane-wave pseudopotential density-functional theory calculations. We have used models with the mean number of ...
Artículo
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 mechanism is not well-understood, which hinders rational device design. Here, we study the charge ...
Artículo
Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
(Royal Society of Chemistry, 2022-06)
Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low thermal conductivity. However, the nature of this behaviour is still under debate. Understanding the ...