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First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0???x???4) as Anode Material for Na-ion Batteries.

ABSTRACT: The search for Si-based anodes capable of undergoing low volume changes during electrochemical operation in rechargeable batteries is ample and active. Here we focus on crystalline Si24, a recently discovered open-cage allotrope of silicon, to thoroughly investigate its electrochemical performance using density functional theory calculations. In particular, we examine the phase stability of Na x Si24 along the whole composition range (0???x???4), volume and voltage changes during the (de)sodiation process, and sodium ion mobility. We show that Na x Si24 forms a solid solution with minimal volume changes. Yet sodium diffusion is predicted to be insufficiently fast for facile kinetics of Na-ion intake. Considering these advantages and limitations, we discuss the potential usefulness of Si24 as anode material for Na-ion batteries.

SUBMITTER: Arrieta U

PROVIDER: S-EPMC5509687 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries.

Arrieta Unai U Katcho Nebil A NA Arcelus Oier O Carrasco Javier J

Scientific reports 20170713 1

The search for Si-based anodes capable of undergoing low volume changes during electrochemical operation in rechargeable batteries is ample and active. Here we focus on crystalline Si24, a recently discovered open-cage allotrope of silicon, to thoroughly investigate its electrochemical performance using density functional theory calculations. In particular, we examine the phase stability of Na x Si24 along the whole composition range (0 ≤ x ≤ 4), volume and volta ...[more]

PMID: 28706264

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