Abstract
Using first principles density functional theory, formation energies of lithium silicides were calculated. The formation of lithium silicides such as Li1Si1, Li12Si7, Li 2Si1, Li7Si2, Li15Si 4 and Li22Si5 were energetically favourable with potential decreasing. Li15Si4 calculated to be more stable than Li7Si2. Differences of Si-Si bond distances between 2.383 å of Li3.5Si as relatively good reversible range and 4.548 å of Li3.75Si as relatively low reversibility can be correlated to reversible lithiation range. Silicon is not only electron semi-conductor but also not good lithium ion conductor. Therefore during lithiation(delithiation) silicon has multi-level lithiated silicides to show broad and complicated XRD pattern.
| Original language | English |
|---|---|
| Pages (from-to) | 5739-5743 |
| Number of pages | 5 |
| Journal | Asian Journal of Chemistry |
| Volume | 25 |
| Issue number | 10 |
| Publication status | Published - 2013 Jul 17 |
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All Science Journal Classification (ASJC) codes
- Chemistry(all)
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Lithium alloying potentials of silicon as anode of lithium secondary batteries. / Doh, Chil Hoon; Oh, Min Wook; Han, Byung Chan.
In: Asian Journal of Chemistry, Vol. 25, No. 10, 17.07.2013, p. 5739-5743.Research output: Contribution to journal › Article
TY - JOUR
T1 - Lithium alloying potentials of silicon as anode of lithium secondary batteries
AU - Doh, Chil Hoon
AU - Oh, Min Wook
AU - Han, Byung Chan
PY - 2013/7/17
Y1 - 2013/7/17
N2 - Using first principles density functional theory, formation energies of lithium silicides were calculated. The formation of lithium silicides such as Li1Si1, Li12Si7, Li 2Si1, Li7Si2, Li15Si 4 and Li22Si5 were energetically favourable with potential decreasing. Li15Si4 calculated to be more stable than Li7Si2. Differences of Si-Si bond distances between 2.383 å of Li3.5Si as relatively good reversible range and 4.548 å of Li3.75Si as relatively low reversibility can be correlated to reversible lithiation range. Silicon is not only electron semi-conductor but also not good lithium ion conductor. Therefore during lithiation(delithiation) silicon has multi-level lithiated silicides to show broad and complicated XRD pattern.
AB - Using first principles density functional theory, formation energies of lithium silicides were calculated. The formation of lithium silicides such as Li1Si1, Li12Si7, Li 2Si1, Li7Si2, Li15Si 4 and Li22Si5 were energetically favourable with potential decreasing. Li15Si4 calculated to be more stable than Li7Si2. Differences of Si-Si bond distances between 2.383 å of Li3.5Si as relatively good reversible range and 4.548 å of Li3.75Si as relatively low reversibility can be correlated to reversible lithiation range. Silicon is not only electron semi-conductor but also not good lithium ion conductor. Therefore during lithiation(delithiation) silicon has multi-level lithiated silicides to show broad and complicated XRD pattern.
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UR - http://www.scopus.com/inward/citedby.url?scp=84880076765&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:84880076765
VL - 25
SP - 5739
EP - 5743
JO - Asian Journal of Chemistry
JF - Asian Journal of Chemistry
SN - 0970-7077
IS - 10
ER -