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Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage

Holger Euchner, Oliver Clemens, Anji Munnangi Orcid Logo

npj Computational Materials, Volume: 5, Issue: 1

Swansea University Author: Anji Munnangi Orcid Logo

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DOI (Published version): 10.1038/s41524-019-0166-3

Abstract

Sodium-ion batteries (NIBs) are a front-runner among the alternative battery technologies suggested for substituting the state-of-the-art lithium-ion batteries (LIBs). The specific energy of Na-ion batteries is significantly lower than that of LIBs, which is mainly due to the lower operating potenti...

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Published in: npj Computational Materials
ISSN: 2057-3960
Published: 2019
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URI: https://cronfa.swan.ac.uk/Record/cronfa51592
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first_indexed 2019-08-27T15:31:00Z
last_indexed 2023-01-11T14:28:25Z
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spelling 2022-12-05T11:32:16.0258924 v2 51592 2019-08-27 Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage 3ed0b4f2ff4fb9e87c7a73e7a3c39da7 0000-0001-9101-0252 Anji Munnangi Anji Munnangi true false 2019-08-27 MTLS Sodium-ion batteries (NIBs) are a front-runner among the alternative battery technologies suggested for substituting the state-of-the-art lithium-ion batteries (LIBs). The specific energy of Na-ion batteries is significantly lower than that of LIBs, which is mainly due to the lower operating potentials and higher molecular weight of sodium insertion cathode materials. To compete with the high energy density of LIBs, high voltage cathode materials are required for NIBs. Here we report a theoretical investigation on weberite-type sodium metal fluorides (SMFs), a new class of high voltage and high energy density materials which are so far unexplored as cathode materials for NIBs. The weberite structure type is highly favorable for sodium-containing transition metal fluorides, with a large variety of transition metal combinations (M, M’) adopting the corresponding Na2MM’F7 structure. A series of known and hypothetical compounds with weberite-type structure were computationally investigated to evaluate their potential as cathode materials for NIBs. Weberite-type SMFs show two-dimensional pathways for Na+ diffusion with surprisingly low activation barriers. The high energy density combined with low diffusion barriers for Na+ makes this type of compounds promising candidates for cathode materials in NIBs. Journal Article npj Computational Materials 5 1 2057-3960 31 12 2019 2019-12-31 10.1038/s41524-019-0166-3 COLLEGE NANME Materials Science and Engineering COLLEGE CODE MTLS Swansea University 2022-12-05T11:32:16.0258924 2019-08-27T12:34:10.9095457 Faculty of Science and Engineering School of Engineering and Applied Sciences - Materials Science and Engineering Holger Euchner 1 Oliver Clemens 2 Anji Munnangi 0000-0001-9101-0252 3 51592__15148__71223321d649424e97fffce32d296729.pdf euchner2019.pdf 2019-09-03T10:22:10.5970000 Output 1850790 application/pdf Version of Record true This article is licensed under a Creative Commons Attribution 4.0 International License. true eng http://creativecommons.org/licenses/by/4.0/
title Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage
spellingShingle Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage
Anji Munnangi
title_short Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage
title_full Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage
title_fullStr Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage
title_full_unstemmed Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage
title_sort Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage
author_id_str_mv 3ed0b4f2ff4fb9e87c7a73e7a3c39da7
author_id_fullname_str_mv 3ed0b4f2ff4fb9e87c7a73e7a3c39da7_***_Anji Munnangi
author Anji Munnangi
author2 Holger Euchner
Oliver Clemens
Anji Munnangi
format Journal article
container_title npj Computational Materials
container_volume 5
container_issue 1
publishDate 2019
institution Swansea University
issn 2057-3960
doi_str_mv 10.1038/s41524-019-0166-3
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Engineering and Applied Sciences - Materials Science and Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Materials Science and Engineering
document_store_str 1
active_str 0
description Sodium-ion batteries (NIBs) are a front-runner among the alternative battery technologies suggested for substituting the state-of-the-art lithium-ion batteries (LIBs). The specific energy of Na-ion batteries is significantly lower than that of LIBs, which is mainly due to the lower operating potentials and higher molecular weight of sodium insertion cathode materials. To compete with the high energy density of LIBs, high voltage cathode materials are required for NIBs. Here we report a theoretical investigation on weberite-type sodium metal fluorides (SMFs), a new class of high voltage and high energy density materials which are so far unexplored as cathode materials for NIBs. The weberite structure type is highly favorable for sodium-containing transition metal fluorides, with a large variety of transition metal combinations (M, M’) adopting the corresponding Na2MM’F7 structure. A series of known and hypothetical compounds with weberite-type structure were computationally investigated to evaluate their potential as cathode materials for NIBs. Weberite-type SMFs show two-dimensional pathways for Na+ diffusion with surprisingly low activation barriers. The high energy density combined with low diffusion barriers for Na+ makes this type of compounds promising candidates for cathode materials in NIBs.
published_date 2019-12-31T04:03:33Z
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score 11.016235

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