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Methane activation on Fe4 cluster: a density functional theory study

Journal Article


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Abstract


  • 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.

UOW Authors


  •   Sun, Qiao (external author)
  •   Smith, Sean C. (external author)
  •   Wang, Meng (external author)
  •   Du, Aijun (external author)
  •   Li, Zhen

Publication Date


  • 2012

Citation


  • Sun, Q., Li, Z., Wang, M., Du, A. & Smith, S. C. (2012). Methane activation on Fe4 cluster: a density functional theory study. Chemical Physics Letters, 550 41-46.

Scopus Eid


  • 2-s2.0-84867336769

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=1318&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/319

Has Global Citation Frequency


Number Of Pages


  • 5

Start Page


  • 41

End Page


  • 46

Volume


  • 550

Abstract


  • 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.

UOW Authors


  •   Sun, Qiao (external author)
  •   Smith, Sean C. (external author)
  •   Wang, Meng (external author)
  •   Du, Aijun (external author)
  •   Li, Zhen

Publication Date


  • 2012

Citation


  • Sun, Q., Li, Z., Wang, M., Du, A. & Smith, S. C. (2012). Methane activation on Fe4 cluster: a density functional theory study. Chemical Physics Letters, 550 41-46.

Scopus Eid


  • 2-s2.0-84867336769

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=1318&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/319

Has Global Citation Frequency


Number Of Pages


  • 5

Start Page


  • 41

End Page


  • 46

Volume


  • 550