Lithium alloying potentials of silicon as anode of lithium secondary batteries

Chil Hoon Doh, Min Wook Oh, Byung Chan Han

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)5739-5743
Number of pages5
JournalAsian Journal of Chemistry
Volume25
Issue number10
Publication statusPublished - 2013 Jul 17

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Silicides
Secondary batteries
Silicon
Lithium
Alloying
Anodes
Density functional theory
Ions
Electrons

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

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abstract = "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 {\aa} of Li3.5Si as relatively good reversible range and 4.548 {\aa} 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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Lithium alloying potentials of silicon as anode of lithium secondary batteries. / Doh, Chil Hoon; Oh, Min Wook; Han, Byung Chan.

In: Asian Journal of Chemistry, Vol. 25, No. 10, 17.07.2013, p. 5739-5743.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Doh, Chil Hoon

AU - Oh, Min Wook

AU - Han, Byung Chan

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