Kyushu University Academic Staff Educational and Research Activities Database
List of Reports
Yoshihito Shiota Last modified date:2020.06.30

Associate Professor / theoretical chemistry / Department of Fundamental Organic Chemistry / Institute for Materials Chemistry and Engineering

1. Theoretical study of methane activation catalyzed by transition metal-oxo species Yoshihito SHIOTA (Institute for materials chemistry and engineering, Kyushu University, Motooka, Nishi-ku, Fukuoka 819-0395, Japan)
Reaction pathways and energetics for the conversion of methane to methanol by the bare FeO+ ion, the FeO+ species over Fe-ZSM-5, and the dicopper species of pMMO are discussed using density-functional-theory calculations. Computed reaction pathway is a non-radical mechanism to form a hydroxo intermediate, HO–M+–CH3, via H-atom abstraction with a four-centered transition state, which occurs at a coordinatively unsaturated metal center. A detailed analysis of the potential energy surfaces shows that crossing between high-spin and low-spin potential energy surfaces occurs twice in the entrance channel and in the exit channel in FeO+.