Accelerated discovery of novel high-performance zinc-ion battery cathode materials by combining high-throughput screening and experiments |
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| Institution: | 1. MOE Key Laboratory of Low-grade Energy Utilization Technologies and Systems, School of Energy and Power Engineering, Chongqing University, Chongqing 400044, China;2. State Key Laboratory of Marine Resource Utilization in South China Sea, School of Chemical Engineering and Technology, Hainan University, Haikou 570228, China;1. Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi''an Technological University, Xi''an 710021, China;2. School of Sciences, Xi''an Technological University, Xi''an 710021, China;1. Key Laboratory for Advanced Materials and Institute of Fine Chemicals, School of Chemistry & Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China;2. School of Science, China University of Geosciences (Beijing), Beijing 100083, China;3. Key Laboratory of Organic Optoelectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, China;1. Key Laboratory of Flexible Electronics (KLOFE), Institute of Advanced Materials (IAM), Nanjing Tech University (NanjingTech), Nanjing 211816, China;2. Key Laboratory for Organic Electronics and Information Displays, Institute of Advanced Materials (IAM), Nanjing University of Posts & Telecommunications, Nanjing 210023, China;3. Institute of Flexible Electronics (IFE), Northwestern Polytechnical University (NPU), Xi''an 710072, China;1. CAS Key Laboratory of Environmental and Applied Microbiology, Environmental Microbiology Key Laboratory of Sichuan Province, Chengdu Institute of Biology, Chinese Academy of Sciences, Chengdu 610041, China;2. College of Resources and Environmental Engineering, Mianyang Normal University, Mianyang 621000, China;3. Department of Materials and Chemical Engineering, Yibin University, Yibin 644000, China;1. College of Pharmaceutical Sciences, Key Laboratory of Public Health Safety of Hebei Province, Key Laboratory of Medicinal Chemistry and Molecular Diagnosis, Ministry of Education, Hebei University, Baoding 071002, China;2. College of Basic Medical Science, Key Laboratory for Proteomics of Liaoning Province, Dalian Medical University, Dalian 116044, China |
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| Abstract: | Aqueous zinc ion batteries (AZIBs) have attracted much attention in recent years due to their high safety, low cost, and decent electrochemical performance. However, the traditional electrodes development process requires tedious synthesis and testing procedures, which reduces the efficiency of developing high-performance battery devices. Here, we proposed a high-throughput screening strategy based on first-principles calculations to aid the experimental development of high-performance spinel cathode materials for AZIBs. We obtained 14 spinel materials from 12,047 Mn/Zn-O based materials by examining their structures and whether they satisfy the basic properties of electrodes. Then their band structures and density of states, open circuit voltage and volume expansion rate, ionic diffusion coefficient and energy barrier were further evaluated by first-principles calculations, resulting in five potential candidates. One of the promising candidates identified, Mg2MnO4, was experimentally synthesized, characterized and integrated into an AZIB based cell to verify its performance as a cathode. The Mg2MnO4 cathode exhibits excellent cycling stability, which is consistent with the theoretically predicted low volume expansion. Moreover, at high current density, the Mg2MnO4 cathode still exhibits high reversible capacity and excellent rate performance, indicating that it is an excellent cathode material for AZIBs. Our work provides a new approach to accelerate the development of high-performance cathodes for AZIBs and other ion batteries. |
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