Titania‐Supported Single‐Atom Platinum Catalyst for Water‐Gas Shift Reaction

Abstract Density functional theory (DFT) and microkinetic modeling are used to examine the water‐gas shift (WGS) reaction on TiO 2 (110)‐supported single Pt atoms. A CO‐adsorbed Pt atom supported on a TiO 2 surface exhibits a lower activity for the WGS than the Pt 2+ ion supported on a doped TiO 2 surface, although DFT predicts the CO‐adsorbed Pt on an undoped TiO 2 surface to be thermodynamically more stable. Trends observed in WGS activity for different active sites of TiO 2 ‐supported Pt catalysts can be explained in terms of CO adsorption strength and the ability to form an oxygen vacancy on the oxide support.