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Issue 38, 2013
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Theoretical study of water adsorption and dissociation on Ta3N5(100) surfaces

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Abstract

Water adsorption and dissociation on the perfect, oxygen containing and nitrogen vacancy containing Ta3N5(100) surfaces are systematically studied by density functional theory calculations. The results show that the perfect Ta3N5(100) surface is very active for water dissociation because of the dangling bonds formed on the perfect Ta3N5(100) surface. The presence of oxygen on the surface is able to stabilize the Ta3N5(100) surface but not to facilitate water dissociation, which may be ascribed to the saturation of surface dangling bonds by oxygen. The presence of a nitrogen vacancy on the surface is able to facilitate water dissociation, but Ta3N5(100) surfaces with nitrogen vacancies are not stable. We found that keeping the impurity oxygen as less as possible is one effective approach to enhance the water splitting ability of Ta3N5. We propose that doping with foreign elements is one potential method to obtain a clean Ta3N5(100) surface, since the oxygen concentration may be adjusted by competition between oxygen and foreign elements.

Graphical abstract: Theoretical study of water adsorption and dissociation on Ta3N5(100) surfaces

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Publication details

The article was received on 16 Apr 2013, accepted on 30 Jul 2013 and first published on 31 Jul 2013


Article type: Paper
DOI: 10.1039/C3CP51613J
Citation: Phys. Chem. Chem. Phys., 2013,15, 16054-16064

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    Theoretical study of water adsorption and dissociation on Ta3N5(100) surfaces

    J. Wang, W. Luo, J. Feng, L. Zhang, Z. Li and Z. Zou, Phys. Chem. Chem. Phys., 2013, 15, 16054
    DOI: 10.1039/C3CP51613J

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