Structures and formation energies of LixC6 (x=1-3) and its homologues for lithium rechargeable batteries

Chil Hoon Doh, Byung Chan Han, Bong Soo Jin, Hal Bon Gu

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

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 LiC 2 (-529 mV) because they are less stable than lithium metal itself. Properties of structure and reaction potentials of C5B, C 5N 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, LixC 5N 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 Li xB3N3, reaction potentials of Li xC5B (x=1-3) and LixC5 (x=1) from total energy analyses have positive values against lithium deposition.

Original languageEnglish
Pages (from-to)2045-2050
Number of pages6
JournalBulletin of the Korean Chemical Society
Volume32
Issue number6
DOIs
Publication statusPublished - 2011 Jun 20

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Secondary batteries
Lithium
Boron
Lithium Compounds
Nitrogen
Density functional theory
Metals
Chemical analysis

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

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title = "Structures and formation energies of LixC6 (x=1-3) and its homologues for lithium rechargeable batteries",
abstract = "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 LiC 2 (-529 mV) because they are less stable than lithium metal itself. Properties of structure and reaction potentials of C5B, C 5N 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, LixC 5N 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 Li xB3N3, reaction potentials of Li xC5B (x=1-3) and LixC5 (x=1) from total energy analyses have positive values against lithium deposition.",
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Structures and formation energies of LixC6 (x=1-3) and its homologues for lithium rechargeable batteries. / Doh, Chil Hoon; Han, Byung Chan; Jin, Bong Soo; Gu, Hal Bon.

In: Bulletin of the Korean Chemical Society, Vol. 32, No. 6, 20.06.2011, p. 2045-2050.

Research output: Contribution to journalArticle

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