High-performance Na ion cathodes based on the ubiquitous and reversible O redox reaction

Assadi, MHN; Fronzi, M; Ford, M; Shigeta, Y

High-performance Na ion cathodes based on the ubiquitous and reversible O redox reaction

Assadi, MHN Fronzi, M

Ford, M

Shigeta, Y

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Publication Type:: Journal Article
Citation:: Journal of Materials Chemistry A, 2018, 6 (47), pp. 24120 - 24127
Issue Date:: 2018-01-01

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Field	Value	Language
dc.contributor.author	Assadi, MHN	en_US
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216	en_US
dc.contributor.author	Ford, M https://orcid.org/0000-0002-8595-5900	en_US
dc.contributor.author	Shigeta, Y	en_US
dc.date.issued	2018-01-01	en_US
dc.identifier.citation	Journal of Materials Chemistry A, 2018, 6 (47), pp. 24120 - 24127	en_US
dc.identifier.issn	2050-7488	en_US
dc.identifier.uri	http://hdl.handle.net/10453/130571
dc.description.abstract	© 2018 The Royal Society of Chemistry. Utilising reversible oxygen redox in Na and transition metal oxides offers unprecedented opportunities for the design of high voltage, high capacity and affordable cathodes for application in rechargeable Na-ion batteries. Through a judicious materials search and theoretical investigations, we identified new compounds with excellent energy storage properties that rely on oxygen states for charge compensation during the redox reaction. According to our predictions, Na2-xMoO4 demonstrates a voltage of 4.743 V and an energy density of ∼617.3 W h kg-1. These values exceed the performance of most commercialised Na-ion cathode materials. Furthermore, both Na4-xZr5O12, demonstrating a voltage of 3.583 V, and Na1-xPd2PO3, demonstrating a voltage of 2.630 V, exhibit a meagre absolute volume change of ∼1% during the sodiation/desodiation process. Because of this minor volume change, these compounds are suitable for all-solid-state battery applications. An examination of the electronic structures of these compounds reveals that O states are always present at the top of the valence band regardless of the presence of 4d transition metal species or their oxidation states. This feature is attributed to the exceedingly substantial 4d-2p hybridisation over the entire valence band which also prevents the bonding of oxidised O ions in the desodiated compounds, thus preventing irreversible oxygen loss.	en_US
dc.relation.ispartof	Journal of Materials Chemistry A	en_US
dc.relation.isbasedon	10.1039/c8ta05961f	en_US
dc.title	High-performance Na ion cathodes based on the ubiquitous and reversible O redox reaction	en_US
dc.type	Journal Article
utslib.citation.volume	47	en_US
utslib.citation.volume	6	en_US
utslib.for	0303 Macromolecular and Materials Chemistry	en_US
utslib.for	1099 Other Technology	en_US
utslib.for	0912 Materials Engineering	en_US
utslib.for	0915 Interdisciplinary Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	47	en_US
pubs.publication-status	Published	en_US
pubs.volume	6	en_US

Abstract:

© 2018 The Royal Society of Chemistry. Utilising reversible oxygen redox in Na and transition metal oxides offers unprecedented opportunities for the design of high voltage, high capacity and affordable cathodes for application in rechargeable Na-ion batteries. Through a judicious materials search and theoretical investigations, we identified new compounds with excellent energy storage properties that rely on oxygen states for charge compensation during the redox reaction. According to our predictions, Na2-xMoO4 demonstrates a voltage of 4.743 V and an energy density of ∼617.3 W h kg-1. These values exceed the performance of most commercialised Na-ion cathode materials. Furthermore, both Na4-xZr5O12, demonstrating a voltage of 3.583 V, and Na1-xPd2PO3, demonstrating a voltage of 2.630 V, exhibit a meagre absolute volume change of ∼1% during the sodiation/desodiation process. Because of this minor volume change, these compounds are suitable for all-solid-state battery applications. An examination of the electronic structures of these compounds reveals that O states are always present at the top of the valence band regardless of the presence of 4d transition metal species or their oxidation states. This feature is attributed to the exceedingly substantial 4d-2p hybridisation over the entire valence band which also prevents the bonding of oxidised O ions in the desodiated compounds, thus preventing irreversible oxygen loss.

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http://hdl.handle.net/10453/130571