Authors
Jie Chen, Renwei Hou, Haonan Zhang, Xinming Fan, Qinghua Tian, Kui Meng
Published in
Small (Weinheim an der Bergstrasse, Germany). Pages e75109. Aug 10, 2026. Epub Aug 10, 2026.
Abstract
Green and high-value use of industrial by-products is crucial for sustainable development. However, impurity elements in these by-products severely limit their high-value applications. Traditional trial-and-error methods for screening Na2.6Fe1.7(SO4)3 (NFS) dopants to improve conductivity and structural stability are challenging and inefficient. This paper proposes a first-principles (DFT) driven strategy for precise doping design with experimental closed-loop verification. By calculating the doping formation energy and bandgap of element-doped NFS, and combining these with experimental data, K and Mg in by-product sulfates were quickly identified as the optimal dopants. The resulting NFS-K/Mg cathode delivers a reversible capacity of 91.8 mAh·g-1 at 0.1C, a high-rate capacity of 85.0 mAh·g-1 at 10C, and 84.3% capacity retention after 500 cycles at 1C in a full cell. Theoretical calculations and in situ XRD indicate that K+ occupies Na+ sites and widens ion diffusion channels. Mg2+ adjusts the local coordination environment and electronic structure. Together, these factors lower the Na+ diffusion barrier, suppress excessive contraction and relaxation of [Fe2O10] dimers under high voltage, and keep cell volume change to only 2.95% during charge and discharge, greatly improving crystal structure stability. This work provides a new approach for the high-value utilization of two industrial by-product sulfates.
PMID:
42574264
Bibliographic data and abstract were imported from PubMed on 11 Aug 2026.
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