Chinese Journal of Catalysis ›› 2009, Vol. 30 ›› Issue (6): 560-564.

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Theoretical Study on the Adsorption of Ethylene on FeO(100) Surface

WANG Lingling1, CHEN Wenkai1,*, LU Chunhai2, LI Yi1   

  1. 1Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China; China Academy of Engineering Physics, Mianyang 621900, Sichuan, China
  • Received:2009-06-25 Online:2009-06-25 Published:2013-03-22

Abstract: Four different sites on FeO(100) surface were chosen to study the adsorption of ethylene. It was found that ethylene forming double σ bonds with two iron atoms was the most favorable structure with the adsorption energy of 86.8 kJ/mol. Calculated results showed that the adsorbed C2H4 rehybridized from sp2 to sp3 partly.

Key words: ethylene, iron monoxide, adsorption, density functional theory