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240930s2024 xx |||||o 00| ||eng c |
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|a 10.1021/acs.chemmater.4c01417
|2 doi
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|a eng
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|a Jee, Woongkyu
|e verfasserin
|4 aut
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|a Discharging of Ramsdellite MnO2 Cathode in a Lithium-Ion Battery
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|c 2024
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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 01.10.2024
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|a published: Electronic-eCollection
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 The Authors. Published by American Chemical Society.
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|a We report an application of our unbiased Monte Carlo approach to investigate thermodynamic and electrochemical properties of lithiated manganese oxide in the ramsdellite phase (R-MnO2) to uncover the mechanism of lithium intercalation and understand charging/discharging of R-MnO2 as a cathode material in lithium-ion batteries. The lithium intercalation reaction was computationally explored by modeling thermodynamically significant distributions of lithium and reduced manganese in the R-MnO2 framework for a realistic range of lithium molar fractions 0 < x < 1 in Li x MnO2. We employed interatomic potentials and analyzed the thermodynamics of the resultant grand canonical ensemble. We found ordered or semiordered phases at x = 0.5 and 1.0 in Li x MnO2, verified by configurational entropy changes and simulated X-ray diffraction patterns of partially lithiated R-MnO2. The radial distribution functions show the preference of lithium for homogeneous distributions across the one-dimensional 2 × 1 ramsdellite channels accompanied by alternating reduced/oxidized manganese ions. The occupation of the interstitial sites in the channels is correlated with the calculated voltage profile, showing a sharp voltage drop at x = 0.5, which is explained by the energy penalty of shifting lithium ions from stable tetrahedral to unstable octahedral sites. To facilitate this work, our in-house software, Knowledge Led Master Code (KLMC) was extended to support massive parallelism on high-performance computers
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|a Journal Article
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|a Sokol, Alexey A
|e verfasserin
|4 aut
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|a Xu, Cyril
|e verfasserin
|4 aut
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|a Camino, Bruno
|e verfasserin
|4 aut
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|a Zhang, Xingfan
|e verfasserin
|4 aut
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|a Woodley, Scott M
|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 36(2024), 18 vom: 24. Sept., Seite 8737-8752
|w (DE-627)NLM098194763
|x 0897-4756
|7 nnns
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| 773 |
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|g volume:36
|g year:2024
|g number:18
|g day:24
|g month:09
|g pages:8737-8752
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|u http://dx.doi.org/10.1021/acs.chemmater.4c01417
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