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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1021/acs.chemmater.1c00248
|2 doi
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|a pubmed24n1360.xml
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|a eng
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|a Bassey, Euan N
|e verfasserin
|4 aut
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|a Structural Origins of Voltage Hysteresis in the Na-Ion Cathode P2-Na0.67[Mg0.28Mn0.72]O2
|b A Combined Spectroscopic and Density Functional Theory Study
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|c 2021
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 02.04.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 The Authors. Published by American Chemical Society.
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|a P2-layered sodium-ion battery (NIB) cathodes are a promising class of Na-ion electrode materials with high Na+ mobility and relatively high capacities. In this work, we report the structural changes that take place in P2-Na0.67[Mg0.28Mn0.72]O2. Using ex situ X-ray diffraction, Mn K-edge extended X-ray absorption fine structure, and 23Na NMR spectroscopy, we identify the bulk phase changes along the first electrochemical charge-discharge cycle-including the formation of a high-voltage "Z phase", an intergrowth of the OP4 and O2 phases. Our ab initio transition state searches reveal that reversible Mg2+ migration in the Z phase is both kinetically and thermodynamically favorable at high voltages. We propose that Mg2+ migration is a significant contributor to the observed voltage hysteresis in Na0.67[Mg0.28Mn0.72]O2 and identify qualitative changes in the Na+ ion mobility
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|a Journal Article
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|a Reeves, Philip J
|e verfasserin
|4 aut
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|a Jones, Michael A
|e verfasserin
|4 aut
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|a Lee, Jeongjae
|e verfasserin
|4 aut
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| 700 |
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|a Seymour, Ieuan D
|e verfasserin
|4 aut
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|a Cibin, Giannantonio
|e verfasserin
|4 aut
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|a Grey, Clare P
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Chemistry of materials : a publication of the American Chemical Society
|d 1998
|g 33(2021), 13 vom: 13. Juli, Seite 4890-4906
|w (DE-627)NLM098194763
|x 0897-4756
|7 nnns
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|g volume:33
|g year:2021
|g number:13
|g day:13
|g month:07
|g pages:4890-4906
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|u http://dx.doi.org/10.1021/acs.chemmater.1c00248
|3 Volltext
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