We present a detailed mechanistic study of the conversion of methane to methanol on the [FeO2]+ active site of Fe-ZSM-5 using the DFT that has allowed us to unveil the mechanisms of methane to methanol, an alternative important fuel. A realistic quantum nano-cluster of 34T (T= Si or Al atom) together with a well-calibrated M06-L density functional theory with 6-31G(d,p) basis set were used to study the reaction mechanism consisting of two main steps, namely: (1) the methane hydrogen abstraction and (2) the methanol formation. The activation energies are calculated to be 24.2 and 7.7 kcal/mol, respectively. The reoxidation of the Fe-ZSM-5 catalyst by using nitrous oxide decomposition requires an activation energy of 32.9 kcal/mol. Our results show that methyl radical is also an important intermediate in the methane conversion and hence, the key step in the catalytic conversion of methane to methanol on Fe-Zeolite.

Selective oxidation of methane to methanol over catalytic Fe-ZSM-5 zeolite: A DFT (M06-L) study

244th National Meeting (2012)

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