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arXiv · 1502.00833

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

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.

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Fleur Legrain, Konstantinos Kotsis, Sergei Manzhos. 2015-02-03. Amorphous carbon a promising material for sodium ion battery anodes: a first principles study. https://doi.org/10.1021/acs.jpcc.5b03407

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