Analysis of the charge/discharge mechanism of an Fe-containing Li 2 S positive electrode material and its visualization by computational simulation

Dalton Transactions 2026 Open access

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Authors: Tomonari Takeuchi, Yoyo Hinuma, Koji Ohara, Kageyama Hiroyuki, 中西 康次, Toshiaki Ohta, So Fujinami, Hisao Kiuchi, Hikarí Sakaebe
DOI: 10.1039/d5dt02938d
Cited by: 0
References: 25

Abstract

. 4.0 Å, corresponding to the nearest-neighbor S-S distance in the antifluorite structure) was observed when charged to 3.0 V, and such irreversible disproportionation was observed mainly around the S-S pairs away from the Fe atoms. The atomic rearrangements during charge/discharge processes were also modeled using neural network potential calculations, which were reasonably consistent with the PDF results.

Fields of Study & Subjects

Advancements in Battery Materials Advanced Battery Materials and Technologies Machine Learning in Materials Science

Publication details

Journal / source
Dalton Transactions
Volume
55
Issue
10
Pages
4128–4138
Publication date
1 January 2026
Language
EN