Theoretical Studies of Chemical Reactions on TiO₂(110) Surfaces

Abstract

We review first-principles theoretical studies on the atomic geometries, electronic properties and chemical reactivity on TiO₂(110) surfaces. We first determine the accuracy of the first-principles theory to reproduce the atomic geometry of the surfaces. Then we see if the mutually complementary works between theory and experiment can identify the surface defects. Finally, we review the recent theoretical work on formic acid decomposition on the TiO₂(110) surfaces.