Abstract
AbstractDensity functional theory (DFT) and microkinetic modeling are used to examine the water‐gas shift (WGS) reaction on TiO2(110)‐supported single Pt atoms. A CO‐adsorbed Pt atom supported on a TiO2 surface exhibits a lower activity for the WGS than the Pt2+ ion supported on a doped TiO2 surface, although DFT predicts the CO‐adsorbed Pt on an undoped TiO2 surface to be thermodynamically more stable. Trends observed in WGS activity for different active sites of TiO2‐supported Pt catalysts can be explained in terms of CO adsorption strength and the ability to form an oxygen vacancy on the oxide support.
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