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Download fileDescriptor-Guided Design and Experimental Synthesis of Metal-Doped TiO2 for Propane Dehydrogenation
journal contribution
posted on 2021-01-15, 00:13 authored by Liqi Xiao, Zean Xie, Shaojia Song, Zhiping Zhao, Ming Ke, Weiyu Song, Zhen Zhao, Jian LiuRecently,
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.