Li-ion transport at the interface between a graphite anode and Li2CO3 solid electrolyte interphase: ab initio molecular dynamics study

Author:

Baba Takeshi1234,Sodeyama Keitaro56748ORCID,Kawamura Yoshiumi1234,Tateyama Yoshitaka56748ORCID

Affiliation:

1. Frontier Research Center

2. Toyota Motor Corporation, 1200

3. Shizuoka

4. Japan

5. Center for Materials Research by Information Integration (cMI2)

6. Research and Services Division of Materials Data and Integrated System (MaDIS)

7. National Institute for Materials Science (NIMS)

8. Elements Strategy Initiative for Catalysts and Batteries (ESICB)

Abstract

DFT calculation based free energy profile for Li-ion transport across graphite anode/Li2CO3 SEI interface, indicating how to understand the profile change between discharging and charging in battery.

Funder

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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