First-principles in-situ XAS simulation of chemical reaction for cathode-electrolyte interfacial reactions in Li-ion battery

2015 Fiscal Year Final Research Report

• 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
• Keywords: Liイオン電池 / 第一原理計算 / 界面構造

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.

Free Research Field

計算材料科学