11-P-077
Pt/Al2O3模型催化剂上乙烷脱氢机理的理论研究
李方明1, 2, 杨华清1, 2*, 高 超1, 2，胡常伟2*
四川大学化工学院；四川大学绿色化学教育部重点实验室，610065，成都
Email: huaqingyang@scu.edu.cn or chwehu@mail.sc.cninfo.net
本文采用密度泛函(DFT)中的GGA方法，在周期性结构上研究了不同尺寸的Pt团簇在
1,2
Al2O3(001)面上不同位点的吸附行为, 获得了最优结构的催化剂模型，研究了在其上乙烷脱氢的反应机理。获得了最稳定结构的吸附能和反应路径的能垒。结果表明，第二个H的脱去是整个反应的速率控步骤。
1
2
IM1 TS1
IM3 TS2 IM2
Fig.1 The reaction pathway for ethane dehydrogenation on Pt/Al2O3 model catalysts
关键词：Pt/Al2O3；乙烷脱氢；乙烯。 参考文献：
[1] Vijay Kumar, Yoshiyuki Kawazoe, Phys. Rev B, 2008, 77, 1-10.
[2] Abhijit A. Phatak, W. Nicholas Delgass, Fabio H. Ribeiro,and William F. Schneider, J. Phys. Chem. C, 2009, 113, 7269-7276.
Reaction Mechanism of Ethane Dehydrogenation on Pt/Al2O3
Model Catalyst: A Theoretical Study
Fang-Ming Li1, 2, Hua-Qing Yang1, 2*, Chao Gao1, 2, Chang-Wei Hu2* 1
College of Chemical Engineering, Sichuan University, 610065, Chengdu; 2
Key Lab of Green Chemistry and Technology, Ministry of Education, Sichuan
University, 610065, Chengdu
The dehydrogenation mechanism of ethane on Pt/Al2O3 has been studied by the density function theory GGA method. On the repeated slab model, the adsorption behavior of Pt cluster has been tested on the different sites of Al2O3(001) surface, and the most stable adsorption structures have been obtained as the model catalysts. The adsorption energies and energy barriers have been acquired in the ethane dehydrogenation process on the most stable Pt/Al2O3 model catalyst. It is shown that the abstraction of the second hydrogen atom from the adsorbed ethyl is the rate-determining step in the whole reaction.
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