Investigation of the irreversible reaction mechanism and the reactive trigger on SiO anode material for lithium-ion battery

Hideyuki Yamamura, Kunihiro Nobuhara, Shinji Nakanishi, Hideki Iba, Shigeto Okada

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

To clarify the reaction mechanism of SiO anode, the chemical and the electrochemical reactions of SiO and SiO2 with Li-metal and first principles calculations were investigated. In the chemical reactions, SiO and amorphous SiO2 formed lithium silicide (Li44Si 5) and lithium silicate (Li2SiO3, Li 4SiO4) by reacting with Li. In the electrochemical reactions, crystalline SiO2 did not react with Li though amorphous SiO2 did do so. These results indicated that both Si area and amorphous SiO2 area in SiO matrix play an important part in SiO chargedischarge process. This suggests that the dangling-bond in amorphous SiO2 can react with Li easily. This finding was also confirmed by first principles calculations using VASP code.

Original languageEnglish
Pages (from-to)855-860
Number of pages6
JournalJournal of the Ceramic Society of Japan
Volume119
Issue number1395
DOIs
Publication statusPublished - Nov 2011

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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