Descriptor-Guided Design and Experimental Synthesis of Metal-Doped TiO2 for Propane Dehydrogenation

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.