期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 14, 页码 6809-6814出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp200408v
关键词
-
资金
- GENCI-CINES/IDRIS [x2010081548]
The mechanisms of adsorption of hydrogen on the anatase TiO2(101) surface and of its diffusion in the bulk are investigated with DFT calculations and compared with similar results obtained for the diffusion of hydrogen on the rutile (110) surface. Because of the different oxygen environments in anatase and rutile surfaces, the H binding energy on the anatase surface is 0.2-0.3 eV smaller than in rutile. Various processes for H diffusion are investigated using the climbing nudged-elastic-band (cNEB) approach. We have identified three main diffusion mechanisms, leading to migration of H on the surface, diffusion into the bulk, and desorption of H-2 molecule. Our calculated activation barrier (E-act) shows that migration of H into the bulk is the kinetically most favorable process.
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