A first-principles study on Si₂₄ as an anode material for rechargeable batteries.

ABSTRACT: Due to its intriguing geometry, possessing an open-channel structure, Si₂₄ demonstrates potential for storing and/or transporting Li/Na ions in rechargeable batteries. In this work, first-principles calculations were employed to investigate the phase stability and Li/Na storage and transport properties of the Si₂₄ anode to evaluate its electrochemical performance for batteries. The intercalation of Li and Na into the Si₂₄ structure could deliver a capacity of 159 mA h g^-1 (Li₄Si₂₄ and Na₄Si₂₄), and the average intercalation potentials were 0.17 V (vs. Li) and 0.34 V (vs. Na). Moreover, the volume change of Si₂₄ upon intercalation proved very small (0.09% for Li, 2.81% for Na), i

SUBMITTER: He Y 

PROVIDER: S-EPMC9080757 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature