Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (04): 393-398. Previous Articles     Next Articles

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  1. (中国地质大学(武汉)可持续能源实验室 武汉 430074)
  • 投稿日期:2010-05-14 修回日期:2010-08-13 发布日期:2010-10-08
  • 通讯作者: 陈磊
  • 基金资助:


Mechanism of Water Gas Shift Reaction on Fe3O4 (111) Surface

CHEN Lei, NI Gang, HAN Bo, ZHOU Cheng-Gang, WU Jin-Ping   

  1. (Sustainable Energy Lab, China University of Geosciences, Wuhan 430074)
  • Received:2010-05-14 Revised:2010-08-13 Published:2010-10-08
  • Contact: Lei Chen

Water gas shift (WGS) reaction is of great importance for industrial hydrogen production. Using density functional theory calculation, we systematically investigated the catalytic processes of WGS on Fe3O4 (111) surface. Our calculations indicate that the activation barrier of the redox mechanism is much larger than that of the associative mechanism, suggesting the intermediates of WGS prefer to undergo the associative pathway. H atoms recombination towards H2 is the rate determining step with an activation barrier of 1.29 eV, in good agreement with reported experimental values. The results provide rational explanations to the experimental phenomena of WGS reaction, and the improvement of Fe3O4(111) catalyst was also discussed.

Key words: water gas shift reaction, Fe3O4, density functional theory, mechanism

CLC Number: