The effect of hydrogen adsorption on the properties of undoped and Cu-doped ZnO surfaces: A first-principles study
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- 作者：M.A. Lahmer malahmer@yahoo.fr" class="auth_mail" title="E-mail the corresponding author
- 关键词：ZnO ; Hydrogen ; Adsorption ; First principles ; Non-Polar surface
- 刊名：Journal of Physics and Chemistry of Solids
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：89
- 期：Complete
- 页码：89-96
- 全文大小：1266 K
文摘
- •
The Cu-doped surface is more stable than the clean surface.
- •
The hydrogen adsorption is more favored on the Cu-doped ZnO
surface.- •
The adsorbed H atoms on the Cu-doped
surface are more stable than those adsorbed on the clean surface.- •
Cu-doped ZnO films are more efficient for hydrogen storage and gas sensing than the undoped films.
- •
The adsorption of hydrogen affects considerably the work function of the ZnO
surface.