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

Bulletin of the Korean chemical society

Bong-Soo Jin¹  ByungChan Han¹  Hal-Bon Gu¹  Chil-Hoon Doh¹ 

关键词: Lithium battery;    Graphites;    Intercalation;    Potential;    Formation energy;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 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.

【 授权许可】

Unknown