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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1021/acs.chemmater.3c00233
|2 doi
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|a pubmed24n1189.xml
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|a (DE-627)NLM356844358
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|a (NLM)37181671
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Foley, Emily E
|e verfasserin
|4 aut
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| 245 |
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|a Polymorphism in Weberite Na2Fe2F7 and its Effects on Electrochemical Properties as a Na-Ion Cathode
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|c 2023
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 16.05.2023
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|a published: Electronic-eCollection
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|a Citation Status PubMed-not-MEDLINE
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|a © 2023 The Authors. Published by American Chemical Society.
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|a Weberite-type sodium transition metal fluorides (Na2M2+M'3+F7) have emerged as potential high-performance sodium intercalation cathodes, with predicted energy densities in the 600-800 W h/kg range and fast Na-ion transport. One of the few weberites that have been electrochemically tested is Na2Fe2F7, yet inconsistencies in its reported structure and electrochemical properties have hampered the establishment of clear structure-property relationships. In this study, we reconcile structural characteristics and electrochemical behavior using a combined experimental-computational approach. First-principles calculations reveal the inherent metastability of weberite-type phases, the close energetics of several Na2Fe2F7 weberite polymorphs, and their predicted (de)intercalation behavior. We find that the as-prepared Na2Fe2F7 samples inevitably contain a mixture of polymorphs, with local probes such as solid-state nuclear magnetic resonance (NMR) and Mössbauer spectroscopy providing unique insights into the distribution of Na and Fe local environments. Polymorphic Na2Fe2F7 exhibits a respectable initial capacity yet steady capacity fade, a consequence of the transformation of the Na2Fe2F7 weberite phases to the more stable perovskite-type NaFeF3 phase upon cycling, as revealed by ex situ synchrotron X-ray diffraction and solid-state NMR. Overall, these findings highlight the need for greater control over weberite polymorphism and phase stability through compositional tuning and synthesis optimization
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|a Journal Article
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1 |
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|a Wu, Vincent C
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Jin, Wen
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Cui, Wei
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Yoshida, Eric
|e verfasserin
|4 aut
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1 |
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|a Manche, Alexis
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Clément, Raphaële J
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Chemistry of materials : a publication of the American Chemical Society
|d 1998
|g 35(2023), 9 vom: 09. Mai, Seite 3614-3627
|w (DE-627)NLM098194763
|x 0897-4756
|7 nnns
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| 773 |
1 |
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|g volume:35
|g year:2023
|g number:9
|g day:09
|g month:05
|g pages:3614-3627
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|u http://dx.doi.org/10.1021/acs.chemmater.3c00233
|3 Volltext
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|d 35
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|h 3614-3627
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