Mechanistic Insights Into Anionic Doping in O3‑Type Na(NiFeMn)_1/3O₂ Cathode.

Authors

Longlong Guo, Xinhua Fang, Xiang Gao, Rongrong Shi, Wensheng Gao, Yongxiao Bai

Published in

Advanced materials (Deerfield Beach, Fla.). Pages e74709. Aug 22, 2026. Epub Aug 22, 2026.

Abstract

The lack of mechanistic guidelines hinders rational anionic doping in layered oxide cathodes for sodium-ion batteries (SIBs). Using O3-type Na(NiFeMn)_1/3O₂ as a model and combining experiments with density functional theory (DFT) calculations, we reveal that doping effects are governed by two intrinsic dopant properties: valence-electron configuration and ionic radius. For radius-matched dopants, electron-donating F reduces Fe^{3 +}, enhancing high-voltage and air stability, whereas electron-withdrawing N oxidizes Ni^{2 +}, accelerating degradation. Oversized (Cl, Br) or mismatched (B) dopants cause structural collapse. This dual-parameter framework enables predictive design of stable, high-performance cathodes.

PMID:
42630099
Bibliographic data and abstract were imported from PubMed on 22 Aug 2026.

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