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Artículo
On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
(AIP Publishing, 2009-09)
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated in detail by means of periodic density functional theory-based calculations, using the LDA+U and GGA+U ...
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 ...