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
Y1 - 2013
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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U2 - 10.14233/ajchem.2013.oh78
DO - 10.14233/ajchem.2013.oh78
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 -