Chinese Journal of Catalysis ›› 2010, Vol. 31 ›› Issue (4): 415-422.

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Density Functional Theory Study on Structure of Molybdenum Carbide and Catalytic Mechanism for Methane Activation over ZSM-5 Zeolite

XING Shuangying1, ZHOU Danhong1,*, CAO Liang1, LI Xin2   

  1. 1Institute of Chemistry for Functionalized Materials, College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning, China 2State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China
  • Received:2010-04-25 Online:2010-04-25 Published:2013-10-08

Abstract: The Mo2(CH2)5/ZSM-5 was proved as the effective active center for methane activation by using DFT calculations. The C–H bond dissociation occurred on the π orbital of Mo=CH2 with the activation energy of 106 kJ/mol.

Key words: density functional theory, molybdenum carbide, ZSM-5 zeolite, methane, activation energy