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

Doctoral Thesis (2019)
Author(s)

Agnes Szécsényi (TU Delft - ChemE/Catalysis Engineering)

Contributor(s)

Evgeny A. Pidko – Promotor (TU Delft - ChemE/Algemeen, TU Delft - ChemE/Inorganic Systems Engineering)

J Gascon – Promotor (TU Delft - ChemE/Catalysis Engineering)

ChemE/Catalysis Engineering
Copyright
© 2019 A. Szécsényi
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Publication Year
2019
Language
English
Copyright
© 2019 A. Szécsényi
ChemE/Catalysis Engineering
ISBN (print)
978-94-028-1630-3
Reuse Rights

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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.

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