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 language | English |
|---|---|
| Pages (from-to) | 855-860 |
| Number of pages | 6 |
| Journal | Journal of the Ceramic Society of Japan |
| Volume | 119 |
| Issue number | 1395 |
| DOIs | |
| Publication status | Published - Jan 1 2011 |
Fingerprint
All Science Journal Classification (ASJC) codes
- Ceramics and Composites
- Chemistry(all)
- Condensed Matter Physics
- Materials Chemistry
Cite this
Investigation of the irreversible reaction mechanism and the reactive trigger on SiO anode material for lithium-ion battery. / Yamamura, Hideyuki; Nobuhara, Kunihiro; Nakanishi, Shinji; Iba, Hideki; Okada, Shigeto.
In: Journal of the Ceramic Society of Japan, Vol. 119, No. 1395, 01.01.2011, p. 855-860.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Investigation of the irreversible reaction mechanism and the reactive trigger on SiO anode material for lithium-ion battery
AU - Yamamura, Hideyuki
AU - Nobuhara, Kunihiro
AU - Nakanishi, Shinji
AU - Iba, Hideki
AU - Okada, Shigeto
PY - 2011/1/1
Y1 - 2011/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=81255191737&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=81255191737&partnerID=8YFLogxK
U2 - 10.2109/jcersj2.119.855
DO - 10.2109/jcersj2.119.855
M3 - Article
VL - 119
SP - 855
EP - 860
JO - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
JF - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
SN - 1882-0743
IS - 1395
ER -