Dual‐function catalysis in propane dehydrogenation over Pt 1 –Ga 2 O 3 catalyst: Insights from a microkinetic analysis

The kinetics of propane dehydrogenation over single‐Pt‐atom‐doped Ga 2 O 3 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 Ga 2 O 3 catalyst by hindering the deep dehydrogenation reactions but also helps to achieve a long‐term stability by improving the resistance of Ga 2 O 3 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 Ga 2 O 3 surface. The calculated results suggest that the Pt 1 –Ga 2 O 3 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 H 2 , which provides a beautiful explanation for the previous experimental observation that even trace amounts of Pt can dramatically improve the catalytic performance of Ga 2 O 3 .