In:
Journal of the American Ceramic Society, Wiley
Abstract:
First‐principles calculations were performed to study the crystal structure, electronic structure, and ion diffusion of sulfur‐doped Li 2 FeSiO 4 . The sulfur atoms preferred to substitute oxygen atoms around different iron atoms and the most stable configurations were chosen for each Li 16 Fe 8 Si 8 O 32‐ x S x ( x = 1, 2, 3, 4) system to study the influence of sulfur concentration. Moreover, the configuration of the Li 16 Fe 8 Si 8 O 29 S 3 had the least band gap (2.456 eV), which indicated the best electronic conductivity. The results of mean square displacement confirmed that lithium ions could diffuse in a two‐dimensional path in Li 2 FeSiO 4 and S‐doped Li 2 FeSiO 4 along the a ‐axis and c ‐axis. Doping sulfur was able to reduce the energy barrier for diffusion to improve the diffusion of lithium ions. The diffusion coefficient of lithium‐ion was 8 orders of magnitude larger and the diffusion rate was 7 orders of magnitude larger than that of the intrinsic system at most.
Type of Medium:
Online Resource
ISSN:
0002-7820
,
1551-2916
Language:
English
Publisher:
Wiley
Publication Date:
2023
detail.hit.zdb_id:
2008170-4
detail.hit.zdb_id:
219232-9
