Theoretical Investigation of Methane Hydroxylation over Isoelectronic [FeO]2+- and [MnO]+-Exchanged Zeolites Activated by N2O

5 years ago

Theoretical Investigation of Methane Hydroxylation over Isoelectronic [FeO]2+- and [MnO]+-Exchanged Zeolites Activated by N2O

Aleksandar Staykov, M. Haris Mahyuddin, Yoshihito Shiota, Kazunari Yoshizawa

The d⁴ isoelectronic systems of [FeO]²⁺ and [MnO]⁺ zeolites oxidize methane into methanol with different reaction mechanisms and activation barriers, mainly because of the differences in the metal coordination number and O_α spin density.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01284

DOI: 10.1021/acs.inorgchem.7b01284

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