The effect of strain on water dissociation on reduced rutile TiO 2 (110) surface

The effect of external uniaxial strain on water dissociation on a reduced rutile TiO (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 t...

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Published inRSC advances Vol. 11; no. 15; pp. 8485 - 8490
Main Authors Wang, Zhi-Wen, Chen, Wei-Guang, Teng, Da, Zhang, Jie, Li, An-Ming, Li, Zhao-Han, Tang, Ya-Nan
Format Journal Article
LanguageEnglish
Published England 24.02.2021
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Summary:The effect of external uniaxial strain on water dissociation on a reduced rutile TiO (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 TiO (110) surface using external strain.
ISSN:2046-2069
2046-2069
DOI:10.1039/D1RA00251A