Theoretical Approach to Homogeneous
Catalyst of Methane Hydroxylation:
Collaboration with Computation
and Experiment
Yuta Hori and Tsukasa Abe
Abstract In the past decades, quantum chemical calculations such as density functional theory (DFT) have played important roles in catalytic reactions, which provide
important guidelines and practical strategies for rational catalytic design. Because
direct conversion of methane to methanol is a major challenge in catalysis, theoretical
approach requires for the catalyst design in methane hydroxylation. In the present
review, examples are given of applications of DFT to the reaction mechanisms and
successful predictions of methane hydroxylation catalyzed by homogeneous catalysts
and developed by the interplay with theory and experiment. Platinum complexes as
organometallic catalysts and diiron, dicopper, and tricopper complexes as biomimetic
catalysts are introduced.
Keywords DFT calculations · Homogeneous catalyst · Methane hydroxylation ·
Transition metal complex
1 Introduction
Methane is an abundant and inexpensive gas, the major component in natural gas,
and a promising resource for energy and chemical production [1–3]. The utilization
of natural gas is limited by the difficulty of transport because long-distance transport of gas-formed methane through pipelines is impractical. The transport of the
liquefaction of natural gas is also not a viable option because of harsh conditions
(the boiling point of methane is 109 K at 1 atm). An efficient use of methane in
natural gas requires its chemical conversion into a liquid product such as methanol.
Methanol is also an efficient and flexible feedstock for the production of chemicals
Y. Hori (B) · T. Abe
Institute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Fukuoka
819-0395, Japan
e-mail: hori@ms.ifoc.kyushu-u.ac.jp
T. Abe
e-mail: abe@ms.ifoc.kyushu-u.ac.jp
© Springer Nature Singapore Pte Ltd. 2020
K. Yoshizawa (ed.), Direct Hydroxylation of Methane,
https://doi.org/10.1007/978-981-15-6986-9_8
151
Catalyst of Methane Hydroxylation:
Collaboration with Computation
and Experiment
Yuta Hori and Tsukasa Abe
Abstract In the past decades, quantum chemical calculations such as density functional theory (DFT) have played important roles in catalytic reactions, which provide
important guidelines and practical strategies for rational catalytic design. Because
direct conversion of methane to methanol is a major challenge in catalysis, theoretical
approach requires for the catalyst design in methane hydroxylation. In the present
review, examples are given of applications of DFT to the reaction mechanisms and
successful predictions of methane hydroxylation catalyzed by homogeneous catalysts
and developed by the interplay with theory and experiment. Platinum complexes as
organometallic catalysts and diiron, dicopper, and tricopper complexes as biomimetic
catalysts are introduced.
Keywords DFT calculations · Homogeneous catalyst · Methane hydroxylation ·
Transition metal complex
1 Introduction
Methane is an abundant and inexpensive gas, the major component in natural gas,
and a promising resource for energy and chemical production [1–3]. The utilization
of natural gas is limited by the difficulty of transport because long-distance transport of gas-formed methane through pipelines is impractical. The transport of the
liquefaction of natural gas is also not a viable option because of harsh conditions
(the boiling point of methane is 109 K at 1 atm). An efficient use of methane in
natural gas requires its chemical conversion into a liquid product such as methanol.
Methanol is also an efficient and flexible feedstock for the production of chemicals
Y. Hori (B) · T. Abe
Institute for Materials Chemistry and Engineering and IRCCS, Kyushu University, Fukuoka
819-0395, Japan
e-mail: hori@ms.ifoc.kyushu-u.ac.jp
T. Abe
e-mail: abe@ms.ifoc.kyushu-u.ac.jp
© Springer Nature Singapore Pte Ltd. 2020
K. Yoshizawa (ed.), Direct Hydroxylation of Methane,
https://doi.org/10.1007/978-981-15-6986-9_8
151