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

• Published in: RSC advances Vol. 11; no. 15; pp. 8485 - 849
• Main Authors: Wang, Zhi-Wen, Chen, Wei-Guang, Teng, Da, Zhang, Jie, Li, An-Ming, Li, Zhao-Han, Tang, Ya-Nan
• Format: Journal Article
• Published: 24.02.2021
• ISSN: 2046-2069
• DOI: 10.1039/d1ra00251a

The effect of external uniaxial strain on water dissociation on a reduced rutile TiO 2 (110) surface has been theoretically studied using first-principles calculations. We find that when the tensile strain along [11&cmb.macr;0] 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 [11&cmb.macr;0] or 3% along [001]. The results strongly suggest that it is feasible to engineer the water dissociation on the reduced rutile TiO 2 (110) surface using external strain. The tensile strain along [11&cmb.macr;0] on the reduced TiO 2 (110) surface can greatly promote the dissociation of water, the compressive strain along [001] and [11&cmb.macr;0] can change the dissociation mechanisms.