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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
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 ...
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
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 ...