Atomic-scale identification of influencing factors of sodium dendrite growth on different current collectors

Li, M; Sun, B; Ao, Z; An, T; Wang, G

Atomic-scale identification of influencing factors of sodium dendrite growth on different current collectors

Li, M Sun, B

Ao, Z An, T Wang, G

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Publisher:: ROYAL SOC CHEMISTRY
Publication Type:: Journal Article
Citation:: Journal of Materials Chemistry A, 2020, 8, (20), pp. 10199-10205
Issue Date:: 2020-05-28

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Field	Value	Language
dc.contributor.author	Li, M
dc.contributor.author	Sun, B https://orcid.org/0000-0002-4365-486X
dc.contributor.author	Ao, Z
dc.contributor.author	An, T
dc.contributor.author	Wang, G https://orcid.org/0000-0003-4295-8578
dc.date.accessioned	2020-11-18T05:00:06Z
dc.date.available	2020-11-18T05:00:06Z
dc.date.issued	2020-05-28
dc.identifier.citation	Journal of Materials Chemistry A, 2020, 8, (20), pp. 10199-10205
dc.identifier.issn	2050-7488
dc.identifier.issn	2050-7496
dc.identifier.uri	http://hdl.handle.net/10453/144117
dc.description.abstract	This journal is © The Royal Society of Chemistry. To design high-performance and safe Na metal anodes for rechargeable Na-metal batteries, the dendrite-growth mechanisms during the Na electroplating process need to be fully understood. Here, we provided a density functional theory (DFT) insight into essential mechanisms associated with Na dendrite formation on different current collectors, such as Cu, Al, and single wall carbon nanotubes (SWCNTs). We investigated the adsorption behavior of Na atoms on SWCNTs, Cu (111) surfaces, and Al (111) surfaces and further compared the stability of Na dimers. The "sodiophilic" properties and electronic configuration of Cu, Al, and SWCNTs were evaluated. Meanwhile, the electron transfer and the stability of Na dimers were estimated. For the adsorption of a single Na atom, the SWCNT, Cu and Al performed well with adsorption energies of -2.15, -2.93 and -2.24 eV, respectively. However, the Na dimer was not energetically favorable to form on SWCNTs. Based on Hirshfeld atomic charges and electron density distribution, the stable electron configuration of the SWCNT was found to play a critical role in dispersing Na adatoms. In addition, the vacancy defects in the SWCNT induced better "sodiophilic" properties and inhibited dendrite growth. Our results unraveled the possible mechanisms underlying dendritic electrodeposition of Na on SWCNTs, Cu and Al current collectors, indicating that SWCNTs can be a promising current collector to develop dendrite-free Na metal anodes for safe Na-metal batteries.
dc.language	English
dc.publisher	ROYAL SOC CHEMISTRY
dc.relation.ispartof	Journal of Materials Chemistry A
dc.relation.isbasedon	10.1039/d0ta01853h
dc.rights	info:eu-repo/semantics/restrictedAccess
dc.subject	0303 Macromolecular and Materials Chemistry, 0912 Materials Engineering, 0915 Interdisciplinary Engineering
dc.title	Atomic-scale identification of influencing factors of sodium dendrite growth on different current collectors
dc.type	Journal Article
utslib.citation.volume	8
utslib.for	0303 Macromolecular and Materials Chemistry
utslib.for	0912 Materials Engineering
utslib.for	0915 Interdisciplinary Engineering
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Strength - CCET - Centre for Clean Energy Technology
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney
utslib.copyright.status	closed_access	*
pubs.consider-herdc	false
dc.date.updated	2020-11-18T05:00:03Z
pubs.issue	20
pubs.publication-status	Published
pubs.volume	8
utslib.citation.issue	20

Abstract:

This journal is © The Royal Society of Chemistry. To design high-performance and safe Na metal anodes for rechargeable Na-metal batteries, the dendrite-growth mechanisms during the Na electroplating process need to be fully understood. Here, we provided a density functional theory (DFT) insight into essential mechanisms associated with Na dendrite formation on different current collectors, such as Cu, Al, and single wall carbon nanotubes (SWCNTs). We investigated the adsorption behavior of Na atoms on SWCNTs, Cu (111) surfaces, and Al (111) surfaces and further compared the stability of Na dimers. The "sodiophilic" properties and electronic configuration of Cu, Al, and SWCNTs were evaluated. Meanwhile, the electron transfer and the stability of Na dimers were estimated. For the adsorption of a single Na atom, the SWCNT, Cu and Al performed well with adsorption energies of -2.15, -2.93 and -2.24 eV, respectively. However, the Na dimer was not energetically favorable to form on SWCNTs. Based on Hirshfeld atomic charges and electron density distribution, the stable electron configuration of the SWCNT was found to play a critical role in dispersing Na adatoms. In addition, the vacancy defects in the SWCNT induced better "sodiophilic" properties and inhibited dendrite growth. Our results unraveled the possible mechanisms underlying dendritic electrodeposition of Na on SWCNTs, Cu and Al current collectors, indicating that SWCNTs can be a promising current collector to develop dendrite-free Na metal anodes for safe Na-metal batteries.

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http://hdl.handle.net/10453/144117