Dual‐function catalysis in propane dehydrogenation over Pt1–Ga2O3 catalyst: Insights from a microkinetic analysis

Abstract

AbstractThe kinetics of propane dehydrogenation over single‐Pt‐atom‐doped Ga2O3 catalyst has been examined by combining density functional theory calculations and microkinetic analysis. The doping of Pt not only can improve the selectivity of the Ga2O3 catalyst by hindering the deep dehydrogenation reactions but also helps to achieve a long‐term stability by improving the resistance of Ga2O3 to hydrogen reduction. Microkinetic analysis indicates that upon Pt doping the turnover frequency for propane consumption is increased by a factor of 2.8 under typical operating conditions, as compared to the data on the pristine Ga2O3 surface. The calculated results suggest that the Pt1–Ga2O3 catalyst shows a bifunctional character in this reaction where the Pt–O site brings about dehydrogenation while the Ga–O site is active for desorbing H2, which provides a beautiful explanation for the previous experimental observation that even trace amounts of Pt can dramatically improve the catalytic performance of Ga2O3.