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Issue 48, 2012
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Hydrogen interaction with the anatase TiO2(101) surface

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Abstract

The interaction of atomic hydrogen with the majority (101) surface of anatase TiO2 is studied using density functional theory calculations both with a standard semi-local functional and with the inclusion of on-site Coulomb repulsion terms. We investigate the energetics of different adsorption configurations at surface and subsurface sites and different coverages, from low to one monolayer, as well as diffusion pathways among the different sites and recombinative H2 desorption barriers. While H2 desorption is the energetically most favorable process, the diffusion of H into the subsurface is found to be at least equally favorable kinetically. It is further shown that subsurface oxygen vacancies on reduced anatase are favorable adsorption sites for hydrogen atoms.

Graphical abstract: Hydrogen interaction with the anatase TiO2(101) surface

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Publication details

The article was received on 05 Jul 2012, accepted on 08 Aug 2012 and first published on 28 Aug 2012


Article type: Paper
DOI: 10.1039/C2CP42288C
Citation: Phys. Chem. Chem. Phys., 2012,14, 16595-16602
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    Hydrogen interaction with the anatase TiO2(101) surface

    U. Aschauer and A. Selloni, Phys. Chem. Chem. Phys., 2012, 14, 16595
    DOI: 10.1039/C2CP42288C

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