Methane activation on Fe4 cluster: a density functional theory study

Authors

Qiao Sun, University of Queensland
Zhen Li, University of WollongongFollow
Meng Wang, East China University of Science and Technology
Aijun Du, University of Queensland
Sean C. Smith, University of Queensland

RIS ID

68816

Publication Details

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

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.