Electronic structure of the electrode/electrolyte interface: Large-scale tight-binding quantum chemical simulation

Yusuke Makino, Tomonori Kusagaya, Ken Suzuki, Akira Endou, Momoji Kubo, Parasuraman Selvam, Hirokuni Ota, Fumihiro Yonekawa, Nobuyuki Yamazaki, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

5 Citations (Scopus)

Abstract

Recently, we have succeeded in the development of new tight-binding quantum chemical molecular dynamics code "Colors", based on our original tight-binding theory. It realizes 5000 times acceleration compared to the conventional first-principles molecular dynamics method and enables us to simulate huge simulation models. Hence, in the present study we applied our new tight-binding quantum chemical molecular dynamics method to the investigation of the electronic structure of the interface of the Li0.5CoO 2 electrode and the ethylene carbonate (EC) electrolyte along with LiPF6. Our electronic structure calculations for the Li 0.5CoO2/EC+LiPF6 interface suggest that the EC+LiPF6 electrolyte significantly stabilizes the instability of the Li0.5CoO2 surface. Moreover, the detailed analyses for the electronic structure of the electrode/electrolyte interface were also performed. These analyses cannot be realized by the conventional first-principles approach, since it requests huge computational time for such large and complicated system. Hence, we confirmed the effectiveness of our tight-binding quantum chemical molecular dynamics approach to the investigation of the electrode/electrolyte interface on electronic- and atomic-level.

Original languageEnglish
Pages (from-to)847-850
Number of pages4
JournalSolid State Ionics
Volume175
Issue number1-4
DOIs
Publication statusPublished - 2004 Nov 30
EventFourteenth International Conference on Solid State Ionics - Monterey, CA., United States
Duration: 2003 Jun 222003 Jun 27

Keywords

  • Electrode/electrolyte interface
  • Ethylene carbonate
  • LiCoO
  • LiPF
  • Lithium secondary battery
  • Tight-binding quantum chemical molecular dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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