Abstract
Recently, coordinated unsaturated TiO₂ due to the oxygen vacancy has been found to have good application prospects in propane dehydrogenation (PDH) reactions. The oxygen vacancy can be effectively adjusted by metal doping into TiO₂. In the present paper, density functional theory calculations were conducted to study the PDH reaction of TiO₂ doped with transition metals in the fourth period with the aim to screen for an effective doping metal. A good linear relationship was found between the calculated turnover frequency and co-adsorption energy of H and Propyl species, justifying such co-adsorption energy as a useful descriptor for screening PDH catalysts. Compared with pure-phase TiO₂, V-doped TiO₂ exhibits a lower propane C–H bond breaking energy barrier (0.93 eV) and a higher TOF (5.67 × 10–³ s–¹) value. According to the calculation results, the V-doped TiO₂ catalyst was successfully synthesized. The experimental results show that the r(C₃H₆) rises with V doping.
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