期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 5, 页码 3544-3549出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp04766d
关键词
-
资金
- National Basic Research Program [2011CB808505]
- National Natural Science Foundation of China [21322307, 21421004]
- Open Project of State Key Laboratory of Chemical Engineering [SKL-ChE-12C02]
- Shu Guang'' project of Shanghai Municipal Education Commission
- Shanghai Education Development Foundation [13SG30]
Diffusion processes and reactions of H at stoichiometric and reduced CeO2(111) surfaces have been studied by using density functional theory calculations corrected by on-site Coulomb interactions (DFT + U). Oxygen vacancies on the surface are determined to be able to significantly affect the behavior of H by modifying the charge of surface lattice O through the occurrence of Ce3+. It has been found that, at the reduced CeO2(111) surface, the adsorption strength of H as well as the H coupling barrier can be dramatically reduced compared to those at the stoichiometric surface, while H2O formation barrier is not significantly affected. Moreover, the diffusion of H at the reduced surface or into the bulk can occur more readily than that at stoichiometric CeO2(111).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据