Direct Hydroxylation of Methane

Beschreibung

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 bookwill be useful for the theoretical analysis and design of catalysts. 

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 bookwill be useful for the theoretical analysis and design of catalysts. 

Contains tutorials on the basic properties of methane based on its molecular orbitals Facilitates understanding of the C-H activation concept by orbital interaction analysis Provides information based on the mechanism of simple gas-phase reactions

Autor*in

Kazunari Yoshizawa

Themen in »Direct Hydroxylation of Methane«

Methane Activation Density Functional Theory Quantum Chemistry Metal-Exchanged Zeolite Methane Monooxygenase

Stimmen zu »Direct Hydroxylation of Methane«

Details

Link teilen