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Published on: July 28, 2020
The effect of strain on water dissociation on reduced rutile TiO2(110) surface
Zhi-Wen Wang1,2, Wei-Guang Chen1, Da Teng1
1College of Physics and Electronic Engineering, Zhengzhou Normal University Zhengzhou 450044 China zwwang@zznu.edu.cn yntang2010@163.com.
Abstract:
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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