Structures and Formation Energies of LixC6 (x=1-3) and its Homologues for Lithium Rechargeable Batteries

被引:18
作者
Doh, Chil-Hoon [1 ]
Han, ByungChan [2 ]
Jin, Bong-Soo [1 ]
Gu, Hal-Bon [3 ]
机构
[1] Korea Electrotechnol Res Inst, Chang Won 641120, South Korea
[2] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA
[3] Chonnam Natl Univ, Dept Elect Engn, Kwangju 500757, South Korea
关键词
Lithium battery; Graphites; Intercalation; Potential; Formation energy; LI-INTERCALATION;
D O I
10.5012/bkcs.2011.32.6.2045
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Using first principles density functional theory the formation energies of various binary compounds of lithium graphite and its homologues were calculated. Lithium and graphite react to form Li1C6 (+141 mV) but not form LiC4 (-143 mV), LiC3 (-247 mV) and LiC2 (-529 mV) because they are less stable than lithium metal itself. Properties of structure and reaction potentials of C5B, C5N and B3N3 materials as iso-structural graphite were studied. Boron and nitrogen substituted graphite and boron-nitrogen material as a iso-electronic structured graphitic material have longer graphene layer spacing than that of graphite. The layer spacing of LixC6, LixC5B, LixC5N materials increased until to x=1, and then decreased until to x=2 and 3. Nevertheless LixB3N3 has opposite tendency of layer spacing variation. Among various lithium compositions of LixC5B, LixC5N and LixB3N3, reaction potentials of LixC5B (x=1-3) and LixC5(x=1) from total energy analyses have positive values against lithium deposition.
引用
收藏
页码:2045 / 2050
页数:6
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