Quantum Physics and Deep Learning to Reveal Multiple Dimensional Modified Regulation by Ternary Substitution of Iron, Manganese, and Cobalt on Na_3V_2(PO_4)_3 for Superior Sodium Storage

Shiqi Sun; Shubin Liu; Yanjun ChenLei LiQiang BaiZhen TianQue HuangYanzhong WangXiaomin WangLi Guo

首页> 外文期刊>Advanced functional materials >Quantum Physics and Deep Learning to Reveal Multiple Dimensional Modified Regulation by Ternary Substitution of Iron, Manganese, and Cobalt on Na_3V_2(PO_4)_3 for Superior Sodium Storage

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Quantum Physics and Deep Learning to Reveal Multiple Dimensional Modified Regulation by Ternary Substitution of Iron, Manganese, and Cobalt on Na_3V_2(PO_4)_3 for Superior Sodium Storage

机译：Quantum Physics and Deep Learning to Reveal Multiple Dimensional Modified Regulation by Ternary Substitution of Iron, Manganese, and Cobalt on Na_3V_2(PO_4)_3 for Superior Sodium Storage

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Na_3V_2(PO_4)_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 Na_3V_2(PO_4)_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 multielement synergy (Mn~(2+)/Mn~(3+)/Mn~(4+); Co~(2+)/Co~(3+); V~(4+)/V~(5+)) 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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《Advanced functional materials》 |2023年第21期|2213711.1-2213711.16|共16页
作者
Shiqi Sun; Shubin Liu; Yanjun ChenLei LiQiang BaiZhen TianQue HuangYanzhong WangXiaomin WangLi Guo;
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School of Materials Science and Engineering North University of China Taiyuan 030051, China,Institute of Advanced Energy Materials and Systems North University of China Taiyuan 030051, China;

School of Electronics and Information Engineering Sichuan University Chengdu 610065, China;

College of Materials Science and Engineering Taiyuan University of Technology Taiyuan 030024, China,Shanxi Key Laboratory of New Energy Materials and Devices Taiyuan University of Technology Taiyuan 030024, ChinaInstitute of Advanced Energy Materials and Systems North University of China Taiyuan 030051, China;

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coordination environments; deep learning; Na_3V_2(PO_4)_3; quantum physics calculations; ternary-substitutions;

Quantum Physics and Deep Learning to Reveal Multiple Dimensional Modified Regulation by Ternary Substitution of Iron, Manganese, and Cobalt on Na_3V_2(PO_4)_3 for Superior Sodium Storage

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