Contents
Orbital Concept for Methane Activation . . . . . . . . . . . . . . . . . . . . . . . .
1
Kazunari Yoshizawa and Mayuko Miyanishi
Theoretical Study of the Direct Conversion of Methane by First-Row
Transition-Metal Oxide Cations in the Gas Phase . . . . . . . . . . . . . . . . . 23
Yoshihito Shiota and Kazunari Yoshizawa
Enzymatic Methane Hydroxylation: sMMO and pMMO . . . . . . . . . . . . 45
Takashi Yumura, Takehiro Ohta, and Kazunari Yoshizawa
Mechanistic Understanding of Methane Hydroxylation
by Cu-Exchanged Zeolites . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
Muhammad Haris Mahyuddin, Hermawan Kresno Dipojono,
and Kazunari Yoshizawa
Oxidative Activation of Metal-Exchanged Zeolite Catalysts
for Methane Hydroxylation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87
Muhammad Haris Mahyuddin
Dynamics and Energetics of Methane on the Surfaces of Transition
Metal Oxides . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101
Yuta Tsuji, Masashi Saito, and Kazunari Yoshizawa
Machine Learning Predictions of Adsorption Energies of CH 4 -Related
Species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135
Takashi Toyao, Ichigaku Takigawa, and Ken-ichi Shimizu
Theoretical Approach to Homogeneous Catalyst of Methane
Hydroxylation: Collaboration with Computation
and Experiment . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 151
Yuta Hori and Tsukasa Abe
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