Methane activation on Fe4 cluster : a density functional theory study

Sun, Qiao, Li, Zhen, Wang, Meng, Du, Aijun, & Smith, Sean C. (2012) Methane activation on Fe4 cluster : a density functional theory study. Chemical Physics Letters, 550, pp. 41-46.

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We report a comprehensive theoretical study on reaction of methane by Fe4 cluster. This Letter gains insight into the mechanism of the reaction and indicate the Fe4 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.

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10 citations in Scopus
10 citations in Web of Science®
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ID Code: 59761
Item Type: Journal Article
Refereed: Yes
DOI: 10.1016/j.cplett.2012.08.057
ISSN: 0009-2614
Divisions: Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 07 May 2013 22:57
Last Modified: 08 May 2013 21:45

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