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The catalytic properties of the CeO2 catalyst for propane dehydrogenation (PDH) are examined by employing the density functional theory calculations. Surface modifications and their effects on the surface reactivity are explored by creating the oxygen vacancy and single Pt atom doping. A comparative study between the binding energies of the different PDH reaction species reveals a considerable Lewis...
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...
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