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...

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Autores principales:	Unai Arrieta, Nebil A. Katcho, Oier Arcelus, Javier Carrasco
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e2661f848386458c801526a14a5719d1
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spelling	oai:doaj.org-article:e2661f848386458c801526a14a5719d12021-12-02T15:06:22ZFirst-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries10.1038/s41598-017-05629-x2045-2322https://doaj.org/article/e2661f848386458c801526a14a5719d12017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05629-xhttps://doaj.org/toc/2045-2322Abstract 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.Unai ArrietaNebil A. KatchoOier ArcelusJavier CarrascoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Unai Arrieta Nebil A. Katcho Oier Arcelus Javier Carrasco First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries
description	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.
format	article
author	Unai Arrieta Nebil A. Katcho Oier Arcelus Javier Carrasco
author_facet	Unai Arrieta Nebil A. Katcho Oier Arcelus Javier Carrasco
author_sort	Unai Arrieta
title	First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries
title_short	First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries
title_full	First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries
title_fullStr	First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries
title_full_unstemmed	First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries
title_sort	first-principles study of sodium intercalation in crystalline na x si24 (0 ≤ x ≤ 4) as anode material for na-ion batteries
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/e2661f848386458c801526a14a5719d1
work_keys_str_mv	AT unaiarrieta firstprinciplesstudyofsodiumintercalationincrystallinenaxsi240x4asanodematerialfornaionbatteries AT nebilakatcho firstprinciplesstudyofsodiumintercalationincrystallinenaxsi240x4asanodematerialfornaionbatteries AT oierarcelus firstprinciplesstudyofsodiumintercalationincrystallinenaxsi240x4asanodematerialfornaionbatteries AT javiercarrasco firstprinciplesstudyofsodiumintercalationincrystallinenaxsi240x4asanodematerialfornaionbatteries
_version_	1718388484758044672

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

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