Influence of Subsurface Defects on the Surface Reactivity of TiO2: Water on Anatase (101)
Influence of Subsurface Defects on the Surface Reactivity of TiO2: Water on Anatase (101)
复制标题
次表面缺陷对 TiO2 表面反应性的影响：水对锐钛矿 (101)
DOI：
10.1021/jp910492b
复制
发表时间：
2010-01-21
影响因子：
3.7
通讯作者：
Selloni, Annabella
中科院分区：
文献类型：
--
作者：
Aschauer, Ulrich;He, Yunbin;Selloni, Annabella
The adsorption of water on a reduced TiO2 anatase (101) surface is investigated with scanning tunneling microscopy and density functional theory calculations. The presence of subsurface defects, which are prevalent on reduced anatase (101), leads to a higher desorption temperature of adsorbed water, indicating an enhanced binding due to the defects. Theoretical calculations of water adsorption on anatase (101) surfaces containing subsurface oxygen vacancies or titanium interstitials show a strong selectivity for water binding to sites in the vicinity of the subsurface defects. Moreover, the water adsorption energy at these sites is considerably higher than that on the stoichiometric surface, thus giving an explanation for the experimental observations. The calculations also predict facile water dissociation at these sites, confirming the important role of defects in the surface chemistry of TiO2.
