Bulletin of the Korean chemical society | |
Structures and Formation Energies of LixC6 (x=1-3) and its Homologues for Lithium Rechargeable Batteries | |
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
【 预 览 】
Files | Size | Format | View |
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RO201912010243036ZK.pdf | 289KB | download |