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 perf...
Guardado en:
| Autores principales: | , , , |
|---|---|
| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2017
|
| Materias: | |
| Acceso en línea: | https://doaj.org/article/e2661f848386458c801526a14a5719d1 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| Sumario: | 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. |
|---|