Amorphous carbon a promising material for sodium ion battery anodes: a first principles study

Fleur Legrain; Konstantinos Kotsis; Sergei Manzhos

doi:10.1021/acs.jpcc.5b03407

Amorphous carbon a promising material for sodium ion battery anodes: a first principles study

Materials Science 2016-02-05 v1

Authors: Fleur Legrain , Konstantinos Kotsis , Sergei Manzhos

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Abstract

We present a comparative ab initio computational study of sodium and lithium storage in amorphous (glassy) carbon (a-C) vs. graphite. Amorphous structures are obtained by fitting stochastically generated structures to a reference radial distribution function. Li insertion is thermodynamically favored in both graphite and a-C. While sodium insertion is thermodynamically unfavored in graphite, a-C possesses multiple insertion sites with binding energies stronger than Na cohesive energy, making it usable as anode material for Na-ion batteries.

Keywords

lithium-ion batteries amorphous silicon

Cite

@article{arxiv.1502.00833,
  title  = {Amorphous carbon a promising material for sodium ion battery anodes: a first principles study},
  author = {Fleur Legrain and Konstantinos Kotsis and Sergei Manzhos},
  journal= {arXiv preprint arXiv:1502.00833},
  year   = {2016}
}

Comments

13 pages, 3 figues

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