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author:

Wang, L. (Wang, L..) [1] | Chen, W. (Chen, W..) [2] | Lu, C. (Lu, C..) [3] | Li, Y. (Li, Y..) [4]

Indexed by:

Scopus PKU CSCD

Abstract:

The adsorption of ethylene on FeO(100) surface has been studied with a periodic slab model by PW91 of GGA within the framework of the density functional theory. The calculated results indicated that ethylene adsorption on the surface hollow site forming double σ bonds was the most favorable structure with the predicted adsorption energy of 86.8 kJ/mol. The analysis of density of states, charge population, orbitals, and vibrational frequencies before and after the adsorption showed that Fe 2d electrons donated to the anti-bonding π orbital of ethylene and the adsorbed ethylene rehybridized from sp2 to sp3 partly.

Keyword:

Adsorption; Density functional theory; Ethylene; Iron monoxide

Community:

  • [ 1 ] [Wang, L.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 2 ] [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 3 ] [Lu, C.]China Academy of Engineering Physics, Mianyang 621900, China
  • [ 4 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Reprint 's Address:

  • [Chen, W.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

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Source :

Chinese Journal of Catalysis

ISSN: 0253-9837

CN: 21-1601/O6

Year: 2009

Issue: 6

Volume: 30

Page: 560-564

0 . 7 8 6

JCR@2009

1 5 . 7 0 0

JCR@2023

JCR Journal Grade:3

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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