金红石
离解(化学)
拉伤
化学工程
材料科学
化学
化学物理
物理化学
医学
内科学
工程类
作者
Zhiwen Wang,Weiguang Chen,Da Teng,Jie Zhang,Anming Li,Zhao-Han Li,Yanan Tang
出处
期刊:RSC Advances
[The Royal Society of Chemistry]
日期:2021-01-01
卷期号:11 (15): 8485-8490
被引量:4
摘要
The effect of external uniaxial strain on water dissociation on a reduced rutile TiO2(110) surface has been theoretically studied using first-principles calculations. We find that when the tensile strain along [11̄0] is applied, the energy barrier of water dissociation substantially decreases with the increase of strain. In particular, water almost automatically dissociates when the strain is larger than 3%. Besides, the water dissociation mechanism changes from indirect to direct dissociation when the compressive strain is larger than 1.3% along [11̄0] or 3% along [001]. The results strongly suggest that it is feasible to engineer the water dissociation on the reduced rutile TiO2(110) surface using external strain.
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