2026-10-14T21:46:17Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33914671 2026-09-17T21:57:33Z portal_1197 item_type_3 month_year_09_2026

Data for theoretical/computational calculations in "Unlocking Zn-Ion Diffusion in Disordered Rocksalt Cathodes for Nonaqueous Zn-Ion Batteries" Zixuan Li (164510) Rui Qi (1404634) Yee Chit Wong (25065214) Longlong Wang (5791205) Jun Chen (4238) Yi Yuan (180239) Reinhard J. Maurer (1397926) Robert A. House (8992904) Nicholas Hine (25041253) Peter G. Bruce (1500148) Alex W. Robertson (1357365) Migrated from ePrints Multivalent batteries, particularly zinc-ion batteries (ZIBs), are promising candidates for high-energy-density energy storage. However, their development is hindered by a scarcity of suitable cathode materials capable of the reversible (de)intercalation of Zn2+. To address this challenge, we propose cation-disordered rocksalt (DRX) cathodes, which have demonstrated excellent performance in Li-ion batteries, as a versatile host framework for nonaqueous ZIBs. Specifically, a vacancy-containing Mn0.4Ti0.4O2 DRX cathode demonstrates a reversible capacity of 170 mAh g-1 in non-aqueous ZIBs. Our investigation reveals that the Zn2+ ionic diffusion mechanism within the DRX framework is intrinsically sluggish compared to monovalent ions like Li+ due to strong electrostatic repulsion. Therefore, to successfully unlock Zn2+ migration, we show that it is necessary to introduce cation vacancies into the host, which significantly reduces the ion migration barrier. Additionally, we suggest that anion engineering may further enhance diffusion kinetics. This work expands the cathode material landscape for ZIBs and provides general insights into the design of disordered hosts for multivalent ion storage.<br><br>**Associated paper:** *Unlocking Zn-Ion Diffusion in Disordered Rocksalt Cathodes for Nonaqueous Zn-Ion Batteries* Zixuan Li, Rui Qi, Yee Chit Wong, Longlong Wang, Jun Chen, Yi Yuan, Reinhard J. Maurer, Robert A. House, Nicholas DM. Hine, Peter G. Bruce, Alex W. Robertson (2026) This repository contains input files, CASTEP NEB calculation data, and extracted relative energy datasets supporting the results presented in the manuscript above. NEB calculations were performed using CASTEP (plane-wave DFT+U) with the NEB implementation driven by ASE. Calculations target Li-ion and Zn-ion migration barriers in disordered rock salt (DRX) materials: ZnMnO2 (ZMO) and LiMnO2 (LMO). 2026-09-17T21:57:33Z Dataset Dataset 10.82444/warw.33914671.v1 https://figshare.com/articles/dataset/Data_for_theoretical_computational_calculations_in_Unlocking_Zn-Ion_Diffusion_in_Disordered_Rocksalt_Cathodes_for_Nonaqueous_Zn-Ion_Batteries_/33914671 CC BY 4.0