First-principles in-situ XAS simulation of chemical reaction for cathode-electrolyte interfacial reactions in Li-ion battery
| Project/Area Number |
25820355
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (B)
|
| Allocation Type | Multi-year Fund |
|---|
| Research Field |
Structural/Functional materials
|
|---|
| Research Institution | Nagoya Institute of Technology |
|---|
Principal Investigator |
Tamura Tomoyuki 名古屋工業大学, 工学(系)研究科(研究院), 助教 (90415711)
|
|---|
| Project Period (FY) |
2013-04-01 – 2016-03-31
|
| Project Status |
Completed (Fiscal Year 2015)
|
| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2013: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
|
|---|
| Keywords | Liイオン電池 / 第一原理計算 / 界面構造 / リチウムイオン二次電池 / 正極材料 |
|---|
| Outline of Final Research Achievements |
We performed a first-principles molecular dynamics (FPMD) simulation of the interfacial reaction between a LiCoO2 electrode and a liquid ethylene-carbonate (EC) electrolyte. For configurations during the FPMD, we also performed first-principles Co K-edge XANES simulations, which can properly reproduce the bulk and surface spectra of LiCoO2. The surface Co ions having the bond with an oxygen atom in the molecule showed remarkable changes in the K-edge spectra, which are similar to those of the in situ observation under electrolyte soaking. Thus the local environmental changes of surface Co ions due to the reaction with an EC molecule can possibly lead to the experimental spectrum changes.
|
Report
(4 results)
Research Products
(19 results)
