| Project/Area Number |
16K13843
|
|---|
| Research Category |
Grant-in-Aid for Challenging Exploratory Research
|
| Allocation Type | Multi-year Fund |
|---|
| Research Field |
Mathematical physics/Fundamental condensed matter physics
|
|---|
| Research Institution | Tohoku University |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2016-04-01 – 2019-03-31
|
| Project Status |
Completed (Fiscal Year 2018)
|
| Budget Amount *help |
¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Fiscal Year 2018: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2017: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
|
|---|
| Keywords | 触媒活性 / 電子状態計算 / 電子相関効果 / テンソルネットワーク / 強結合模型 / 触媒 / 強相関系 |
|---|
| Outline of Final Research Achievements |
The purpose of this study was to establish a guideline for reducing the amount of precious metals used in catalysts for automobile exhaust gas purification and for developing alternative materials for precious metals from the viewpoint of electronic state calculation. We have carried out electronic state calculations incorporating the electron correlation effects of the d electrons of the precious metal catalyst and the 4f electrons of the co-catalyst, and clarified the relationship between the catalyst function and the electron correlation effect. First-principles calculations of precious metal catalysts, transition metal catalysts, and ceria reveal the mechanism that the electron correlation effect of 4f electrons of cerium contributes to the enhancement of catalytic function in noble metal and ceria metal-support interactions did. We also constructed a tensor network of the ground state of the lattice model incorporating the electron correlation effect.
|
| Academic Significance and Societal Importance of the Research Achievements |
年々厳しくなっている各国の自動車排気ガス規制に対応するために、排気ガス浄化触媒の高機能化が要請されている。そのためには触媒表面における電子状態と浄化反応機構に基づいた研究が必要である。触媒表面における分子の化学反応は、触媒や助触媒のd電子やf電子と分子との電子の授受により進行する。本研究において、局在性を持つd電子やf電子の電子相関効果が、触媒機能に寄与する機構の一端を明らかした。また、第一計算手法において電子相関効果を取り入れるためのテンソルネットワーク手法を構築する萌芽研究を進めた。
|
