物理学报2009，Vol.58Issue(z1)：193-198,6.
H2O在SrTiO3-(001)TiO2表面上吸附和解离的密度泛函理论研究
A density functional theory study on water adsorption on TiO2-terminated SrTiO3(001) surface
摘要
Abstract
Water adsorptions on TiO2-terminated SrTiO3(001) surfaces at four kinds of coverages (0.25 monolayer(ML),0.5ML,0.75ML and 1ML) are investigatedby by using density functional theory calculations. Molecular and dissociative adsorptions of water are comparatively investigated. The nudged elastic band method is employed to calculate the dissociative energy barrier. The obtained results showed that dissociative adsorptions were energetically more favourable at low coverages (0.25ML and 0.5ML), whereas molecular adsorption was more favourable at high coverage (1ML), and particularly a special mixed adsorption was more favourable at 0.75ML. Based on these results, the influence of adsorption coverage on water dissociation is analyzed.关键词
H2O/吸附/SrTiO3-(001)TiO2表面/密度泛函理论Key words
H2O, adsorption, TiO2-terminated SrTiO3(001) surface, density functional theory分类
数理科学引用本文复制引用
林峰,郑法伟,欧阳方平..H2O在SrTiO3-(001)TiO2表面上吸附和解离的密度泛函理论研究[J].物理学报,2009,58(z1):193-198,6.
