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Proceedings Paper

Binding sites of water molecules on GaN (100) surface: DFT calculations
Author(s): Dongping Liu; Yu Zhu; Hong Guo; Hakima Abou-Rachid; Mounir Jaidann; Zetian Mi
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Paper Abstract

Recently, preliminary experimental results of solar-to-hydrogen generation by wafer level InGaN nanowires were reported [Z. Mi et al. Nano Lett., 2011, 11 (6), pp 2353-2357]. In the present paper we report a theoretical investigation on the dissociation process of water molecules on wurtzite GaN (100) surface (M-Plane) using the density functional theory (DFT). We calculated the structure and energetic of the water adsorption, reaction barrier energies and pathway for water dissociation. The results suggest that the absorption of H2O is more favorable near Gallium atoms than near Nitrogen atoms and we determined the likely binding sites of water molecules on GaN (100) surface. We also analyzed a model for hydrogen evolution reaction on GaN (100) that involves three steps, where a water molecule first dissociates into a hydrogen atom plus the OH group, followed by the dissociation of the hydroxyl group, and finally the two hydrogen atoms recombine to form molecular hydrogen. For these reactions, the atomic positions and the reaction barriers were determined.

Paper Details

Date Published: 19 September 2011
PDF: 10 pages
Proc. SPIE 8109, Solar Hydrogen and Nanotechnology VI, 81090H (19 September 2011); doi: 10.1117/12.912714
Show Author Affiliations
Dongping Liu, McGill Univ. (Canada)
Yu Zhu, NanoAcademic Technologies Inc. (Canada)
Hong Guo, McGill Univ. (Canada)
Hakima Abou-Rachid, Defence Research and Development Canada, Valcartier (Canada)
Mounir Jaidann, Defence Research and Development Canada, Valcartier (Canada)
Zetian Mi, McGill Univ. (Canada)

Published in SPIE Proceedings Vol. 8109:
Solar Hydrogen and Nanotechnology VI
Yasuhiro Tachibana, Editor(s)

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