First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts

  title={First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts},
  author={Ming-Lei Yang and Yi-An Zhu and Xinggui Zhou and Zhijun Sui and De Chen},
Density functional theory calculations have been performed to investigate the effect of Sn on the catalytic activity and selectivity of Pt catalyst in propane dehydrogenation. Five models with different Sn to Pt surface molar ratios are constructed to represent the PtSn surfaces. With the increase of the Sn content, the d-band of Pt is broadened, which gives rise to a downshift in the d-band center on the PtSn surfaces. Consequently, the bonding strength of propyl and propylene on the alloyed… CONTINUE READING