A theoretical study on initial processes of Li-Ion transport at the electrolyte/cathode interface: A quantum chemical molecular dynamics approach

Tomaru Ogawa, Masayuki Miyano, Yasuhiro Suzuki, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Initial processes of Li-ion transport at the electrolyte/cathode interface of a Li-ion battery were investigated using an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) simulator. This simulator was based on our in-house tight-binding quantum chemical (TB-QC) simulator and MD simulator. The parameterization for LiCoO2 crystal and ethylene carbonate (EC) molecule in UA-QCMD was first carried out to show the fine agreement of their electronic structures and interaction energies, with the values determined by first-principles calculations. Li-ion movements in the electrolyte and at the interface between the electrolyte and cathode were simulated. It was found that in the electrolyte, a solvation, that corresponds to the formation of bonds between the Li and surrounded EC molecules was formed. When the Li-ion was moved to the cathode surface, it was observed that the interaction energies of Li-EC molecules was decreased. In such a case, the Li-ion was bound to the oxygen atoms of the cathode.

Original languageEnglish
Article number04DP11
JournalJapanese journal of applied physics
Volume49
Issue number4 PART 2
DOIs
Publication statusPublished - 2010 Apr 1

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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