期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 112, 期 37, 页码 11616-11624出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp711763y
关键词
-
资金
- U.S. Department of Energy
- Office of Basic Energy Sciences
- Division of Chemical Sciences, Geosciences and Biosciences
- Russian Fund of Basic Research [08-03-00438-a]
Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.
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