The effect of strain on water dissociation on reduced rutile TiO2(110) surface

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 [10] 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 [10] 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.