Journal
ADVANCED FUNCTIONAL MATERIALS
Volume 33, Issue 21, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adfm.202213711
Keywords
coordination environments; deep learning; Na3V2(PO4)(3); quantum physics calculations; ternary-substitutions
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A new type of Fe/Mn/Co co-substituted Na3V2(PO4)(3) with nitrogen-doped carbon coating (NFMC) is synthesized via a facile sol-gel route. This material exhibits improved electronic conductivity, higher capacity, and enhanced structural stability, making it a promising candidate for sodium ion batteries.
Na3V2(PO4)(3) is regarded as a promising candidate for sodium ion batteries. Nevertheless, the poor electronic conductivity, low capacities, and unstable structure limit its further investigations. Herein, a new type of Fe/Mn/Co co-substituted Na3V2(PO4)(3) with nitrogen-doped carbon coating (NFMC) by a facile sol-gel route is synthesized. The introduced elements feature in both crystal bulk and carbon coating layer. Suitable heteroatom substitution activates more effective Na+ to participate in electrochemical process and reinforce the structure. An extra high voltage platform at 3.8 V resulting from the multi-element synergy (Mn2+/Mn3+/Mn4+; Co2+/Co3+; V4+/V5+) is stably and reversibly existed in NFMC to supply added capacities, which is investigated by quantum physics calculations. The high flux paths for Na+ migration and spin quantum state distribution in NFMC are demonstrated by molar magneton calculation. Significantly, the generated polyatomic coordination environment of M-N-C (M = Fe/Co/Mn) in carbon layer is first proposed. The most optimized combination structures are obtained from 69 possible structures and demonstrated by X-ray absorption spectroscopy. The superior electrochemical performance is precisely forecasted by innovative deep learning. Predicted values with high precision are obtained based on a small number of operating data, extremely short development period, and provide real-time status references for safer use.
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