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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.
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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
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SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 0
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