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6. Metal atom adsorption on a defective TiO2– x support.

Author

Helali, Zeineb, Markovits, Alexis, Minot, Christian, and Abderrabba, Manef

Subjects
*TITANIUM dioxide, *METAL absorption & adsorption, *OXYGEN, *CHEMICAL reduction, *SURFACE chemistry, *PALLADIUM
Abstract

Highlights: [•] K–Zn, Pd, Ir and Pt atoms interact weakly with TiO2 oxygen defective surface compared to the perfect surface. [•] They preferentially adsorb out of the oxygen vacancy. [•] Gold is different with a strong adsorption in the vacancy; then, Au is in a reduced state. [ABSTRACT FROM AUTHOR]

Published
2014
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7. Improved convergence of rutile-TiO2(110) slab properties with thickness by one-side saturation

Author

Helali, Zeineb, Markovits, Alexis, Minot, Christian, Dhouib, Adnene, and Abderrabba, Manef

Subjects
*TITANIUM dioxide, *RUTILE, *THICKNESS measurement, *SURFACES (Technology), *ATOMIC theory, *PSEUDOPOTENTIAL method, *DISSOCIATION (Chemistry), *SURFACE energy, *BAND gaps
Abstract

Abstract: Convergence of rutile-TiO2(110) surface properties with the slab thickness, which imposes very thick slabs when all the atomic positions are optimized, is achieved more rapidly when one face of the slab is saturated. We report calculations using PW91 functional and plane-wave pseudopotential methodology showing that saturation by dissociated H2O of the ‘bottom face’ improves convergence for the estimation of the surface energy for the ‘top face’. The description of the adsorption on top of a Ti site on this face is upgraded. The electronic band gap is enlarged, becoming closer to the value obtained on thick slabs by complete optimization. [Copyright &y& Elsevier]

Published
2012
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