Catalytic methane conversion with single-site porous catalysts: a computational approach

Doctoral thesis (2019)

Authors

Copyright: © 2019 A. Szécsényi
DOI: https://doi.org/10.4233/uuid:ed0bee26-e6f7-45c0-a56d-1b3fdfbac1e2
DFT Zeolite Methane conversion Methane to methanol
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Published Date

2019

Language

English

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Abstract

In this thesis we presented comprehensive studies on methane activation by binuclear Fe-oxo sites located in porous MOF and zeolite frameworks. Many of such studies have been previously performed, however the main focus was usually on the C-H bond activation of methane. Here we focused on the whole reaction mechanism including the activation of the Fe site and the overoxidation of methanol, as well as the effects of the porous framework.