The 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.

中文翻译：

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Pt1-Ga2O3催化剂在丙烷脱氢中的双重功能催化：微观动力学分析的见解

通过结合密度泛函理论计算和微动力学分析，研究了在单Pt原子掺杂的Ga ₂ O ₃催化剂上丙烷脱氢的动力学。Pt的掺杂不仅可以通过阻碍深度脱氢反应来提高Ga ₂ O ₃催化剂的选择性，而且可以通过提高Ga ₂ O ₃的抗氢还原性来帮助实现长期稳定性。微动力学分析表明，与原始Ga ₂ O ₃相比，在Pt掺杂后，典型操作条件下丙烷消耗的周转频率增加了2.8倍。表面。计算结果表明，Pt ₁ -Ga ₂ O ₃催化剂在该反应中显示出双功能特征，其中Pt-O位置引起脱氢，而Ga-O位置对H _2的吸附具有活性，这为该反应提供了一个漂亮的解释。以前的实验观察表明，即使痕量的Pt也可以显着提高Ga ₂ O ₃的催化性能。