| 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)
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| 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.
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