Temperature and pressure dependent chemical kinetics from ab initio electronic structure calculation and its application to heterogeneous catalysts

2017 Fiscal Year Final Research Report

• Project/Area Number: 16K17860
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: National Institute for Materials Science (2017); Waseda University (2016)
• Principal Investigator: ishikawa atsushi 国立研究開発法人物質・材料研究機構, エネルギー・環境材料研究拠点, オープンラボ研究員 (80613893)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Keywords: 理論化学 / 触媒化学 / 電子状態 / 反応速度論

Outline of Final Research Achievements

This research subject aims to establish and apply a theoretical methodology which is based on ab initio electronic structure theory, but also including temperature and pressure effect via thermodynamics and chemical kinetics. As pilot examples, the NH3 synthesis reaction and NO + CO reaction was considered, and catalytic activity depending on catalyst state such as particle size of nano-cluster was successfully elucidated.

Free Research Field

理論化学