Methane activation on Fe-4 cluster: a density functional theory study

Sun, Qiao, Li, Zhen, Wang, Meng, Du, Aijun and Smith, Sean C. (2012) Methane activation on Fe-4 cluster: a density functional theory study. Chemical Physics Letters, 550 41-46. doi:10.1016/j.cplett.2012.08.057

Author Sun, Qiao
Li, Zhen
Wang, Meng
Du, Aijun
Smith, Sean C.
Title Methane activation on Fe-4 cluster: a density functional theory study
Journal name Chemical Physics Letters   Check publisher's open access policy
ISSN 0009-2614
Publication date 2012-10
Sub-type Article (original research)
DOI 10.1016/j.cplett.2012.08.057
Volume 550
Start page 41
End page 46
Total pages 6
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Collection year 2013
Language eng
Formatted abstract
We report a comprehensive theoretical study on reaction of methane by Fe 4 cluster. This Letter gains insight into the mechanism of the reaction and indicate the Fe 4 cluster has strong catalytic effect on the activation reaction of methane. In detail, the results show the cleavage of the first C-H bond is both an energetically and kinetically favourable process and the breaking of the second C-H is the rate-determining step. Moreover, our Letter demonstrates that the different cluster size of iron can not only determine the catalytic activity of methane but also control the product selectivity.
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Available online: 5 September 2012.

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
Centre for Theoretical and Computational Molecular Science - Publications
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