| Description |
1 online resource (v, 165 pages) |
| Contents |
Introduction -- Orbital concept for methane activation / Kazunari Yoshizawa, Mayuko Miyanishi -- Theoretical Study of the Direct Conversion of Methane by First-Row Transition-Metal Oxide Cations in the Gas Phase / Yoshihito Shiota, Kazunari Yoshizawa -- Enzymatic Methane Hydroxylation: sMMO and pMMO / Takashi Yumura, Takehiro Ohta, Kazunari Yoshizawa -- Mechanistic Understanding of Methane Hydroxylation by Cu-Exchanged Zeolites / Muhammad Haris Mahyuddin, Hermawan Kresno Dipojono, Kazunari Yoshizawa -- Oxidative Activation of Metal-Exchanged Zeolite Catalysts for Methane Hydroxylation / Muhammad Haris Mahyuddin -- Dynamics and Energetics of Methane on the Surfaces of Transition Metal Oxides / Yuta Tsuji, Masashi Saito, Kazunari Yoshizawa -- Machine Learning Predictions of Adsorption Energies of CH4-Related Species / Takashi Toyao, Ichigaku Takigawa, Ken-ichi Shimizu -- Theoretical Approach to Homogeneous Catalyst of Methane Hydroxylation: Collaboration with Computation and Experiment / Yuta Hori, Tsukasa Abe |
| Summary |
This book focuses on theoretical and computational studies by the editor's group on the direct hydroxylation of methane, which is one of the most challenging subjects in catalyst chemistry. These studies of more than 20 years include gas-phase reactions by transition-metal oxide ions, enzymatic reactions by two types of methane monooxygenase (soluble and particulate MMO), catalytic reactions by metal-exchanged zeolites, and methane C-H activation by metal oxide surfaces. Catalyst chemistry has been mostly empirical and based on enormous experimental efforts. The subject of the title has been tackled using the orbital interaction and computations based on extended Hückel, DFT, and band structure calculations. The strength of the theoretical studies is in the synergy between theory and experiment. Therefore, the group has close contacts with experimentalists in physical chemistry, catalyst chemistry, bioinorganic chemistry, inorganic chemistry, and surface chemistry. This resulting book will be useful for the theoretical analysis and design of catalysts. |
| Bibliography |
Includes bibliographical references |
| Notes |
Online resource; title from digital title page (viewed on December 31, 2020) |
| Subject |
Hydroxylation.
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Catalysis.
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Methane.
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Chemistry, Physical and theoretical.
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Hydroxylation
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Catalysis
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Methane
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Chemistry, Physical
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physical chemistry.
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Catalysis
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Chemistry, Physical and theoretical
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Hydroxylation
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Methane
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| Form |
Electronic book
|
| Author |
Yoshizawa, Kazunari, editor
|
| ISBN |
9789811569869 |
|
981156986X |
|
