Temperature and pressure dependent chemical kinetics from ab initio electronic structure calculation and its application to heterogeneous catalysts
| 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
|
| Project Status |
Completed (Fiscal Year 2017)
|
| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2017: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2016: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
|
|---|
| Keywords | 理論化学 / 触媒化学 / 電子状態 / 反応速度論 / 触媒反応 / 第一原理計算 / 量子化学 / 密度汎関数理論 / ナノ粒子 / 酸化・還元反応 / 不均一系触媒 / 理論計算 / 自動車排ガス / ロジウム / 還元 / 表面 / 触媒・化学プロセス / 化学工学 |
|---|
| 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.
|
Report
(3 results)
Research Products
(12 results)
