Effects of Oxygen Vacancy and Pt Doping on the Catalytic Performance of CeO₂ in Propane Dehydrogenation: A First‐Principles Study

Main observation and conclusion The catalytic properties of the CeO 2 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 acid‐base...