First Principles Based Microkinetic Model of the Water-gas Shift Reaction at the Three-Phase Boundary of Pt/TiO2 Catalysts

We investigated the origin of the unique activity of small Pt clusters supported on TiO₂ (110) for the low temperature WGS reaction.  A microkinetic model based on parameters obtained from first principles (without any fitting parameters) accurately predicts experimentally observed activation barriers, reaction orders, and rate determining steps.