This book focuses on theoretical and computational studies by the editors 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 CH 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 bookwill be useful for the theoretical analysis and design of catalysts. 

Kazunari Yoshizawa received his Bachelor (1982), Master (1984), and Ph.D. (1992) degrees at Kyoto University under the direction of Kenichi Fukui and Tokio Yamabe. He has four-year experience in a Japanese steel making company (Nippon Kokan). After spending one year at Cornell University as a visiting scientist with Roald Hoffmann, he joined the faculty of Kyoto University, where he became an assistant and then associate professor. In 2001 he moved as a full professor to Kyushu University, where his research interests are extended to enzymatic and catalytic reactions and electronic properties of molecules and solids. Yoshizawa is Vice Director, Institute for Materials Chemistry and Engineering, Kyushu University. He has published more than 400 papers on methane hydroxylation and other subjects. He received the Chemical Society of Japan Award for Creative Work in 2011 and the Japan Society of Coordination Chemistry Contribution Award in 2018. He is Associate Editor for New Journal of Chemistry (Royal Society of Chemistry). 

1. Physical properties of methane.- 2. Methane hydroxylation by transition-metal oxide ions.- 3. Enzymatic methane hydroxylation by methane monooxyganese.- 4. Methane and benzene oxidation by metal-exchanged zeolites.- 5. Methane activation on metal-oxide surfaces.- 6. Methane activation on alloy surface: Informatics approach.- 7. Synergy of theory and experiment.