Theoretical study of oxygen activation by iron and copper catalysts

2019 Fiscal Year Final Research Report

• Project/Area Number: 16K05725
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Inorganic chemistry
• Research Institution: Kyushu University
• Principal Investigator: SHIOTA YOSHIHITO 九州大学, 先導物質化学研究所, 准教授 (70335991)
• Project Period (FY): 2016-04-01 – 2020-03-31
• Keywords: 量子化学計算 / 触媒反応 / 遷移状態 / C-H結合活性化

Outline of Final Research Achievements

zeolites (microporous aluminosilicate minerals) have been gaining significant popularity due to their broad applications in catalysis including the dream reaction of selective oxidation (hydroxylation) of methane to methanol at low temperature. In this review, we outline the current main challenges in the development of Fe-, Cu-, Co- and Ni-exchanged zeolites for methane hydroxylation and summarize key findings that have been reported in both spectroscopy and computational studies.

Free Research Field

計算化学

Academic Significance and Societal Importance of the Research Achievements

量子化学計算を用いてメタンの直接酸化反応を触媒する活性種の電子構造が明らかとなった。これらの知見から天然ガスを効率よく変換する化学反応に利用する触媒開発に弾みがつくと期待される。またこれらの研究から炭化水素の有用な化合物への直接変換が可能になる。