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Redox-based Catalytic Chemistry of Transition Metal Complexes
Coordination Chemistry Discovery
Redox-based Catalytic Chemistry of Transition Metal Complexes
Edited by
Takahiko Kojima
Takahiko Kojima
University of Tsukuba, Japan
  https://orcid.org/0000-0001-9941-8375
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Volume
2
DOI:
https://doi.org/10.1039/9781837676484
Hardback ISBN:
978-1-83767-469-5
PDF ISBN:
978-1-83767-648-4
EPUB ISBN:
978-1-83767-647-7
Special Collection: 2024 eBook Collection
No. of Pages:
394
Publication date:
20 Dec 2024
Book Chapter

Chapter 9: A Theoretical Approach for Investigating the Reaction Mechanism of Methane–Methanol Conversion, and Application of the Approach to Catalysts

By
Tsukasa Abe
Tsukasa Abe
aDepartment of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo, 153-8902, Japan
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;
Yoshihito Shiota
Yoshihito Shiota
bInstitute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Fukuoka 819-0395, Japan [email protected]
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;
Kazunari Yoshizawa
Kazunari Yoshizawa
bInstitute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Fukuoka 819-0395, Japan
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Doi:
https://doi.org/10.1039/9781837676484-00152
Page range:
152 - 165

Although the present homo- and heterogeneous catalysts show high performance in methane–methanol conversion, a computational approach for the investigation of the reaction mechanism is highly expected to contribute to innovative catalyst design. This chapter highlights transition metal oxo species, metalloenzymes, and metal zeolites, that have the potential to activate the strong C–H bond of methane (≃105 kcal mol−1). The given general principle is extracted from these model studies, and the computational study would propose a reasonable catalyst design beyond a chemist’s intuition.

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