Proceedings of the First International Conference on Science, Engineering and Technology Practices for Sustainable Development, ICSETPSD 2023, 17th-18th November 2023, Coimbatore, Tamilnadu, India

Research Article

First-principles Calculation and Mesoscopic Simulation of New Energy Battery Materials

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  • @INPROCEEDINGS{10.4108/eai.17-11-2023.2342622,
        author={Lei  Zhu and Huang  He},
        title={First-principles Calculation and Mesoscopic Simulation of New Energy Battery Materials},
        proceedings={Proceedings of the First International Conference on Science, Engineering and Technology Practices for Sustainable Development, ICSETPSD 2023, 17th-18th November 2023, Coimbatore, Tamilnadu, India},
        publisher={EAI},
        proceedings_a={ICSETPSD},
        year={2024},
        month={1},
        keywords={new energy battery materials first-principles mesoscopic simulation},
        doi={10.4108/eai.17-11-2023.2342622}
    }
    
  • Lei Zhu
    Huang He
    Year: 2024
    First-principles Calculation and Mesoscopic Simulation of New Energy Battery Materials
    ICSETPSD
    EAI
    DOI: 10.4108/eai.17-11-2023.2342622
Lei Zhu1,*, Huang He1
  • 1: Hubei Three Gorges Polytechnic, Yichang, 443000, China
*Contact email: zhulei202309@163.com

Abstract

With the growth of global energy demand and the pursuit of sustainable energy, new energy batteries, as important technologies in energy storage and electric vehicles, have received widespread attention. In order to improve the energy density, cycle life, and safety of batteries, it is necessary to have a deep understanding of the properties and working mechanisms of battery materials, which requires the use of first-principles calculations and mesoscopic simulations for research. First-principles calculations and mesoscopic simulations can provide theoretical simulations and predictions of the structure and chemical reaction experiments of these battery materials, providing guidance for the optimization and improvement of battery performance. Through relevant research on the types of new energy battery materials and their performance effects, and by analyzing the adsorption of lithium atoms on the single-layer surface of the battery, combined with first-principles calculations and mesoscopic simulations, this article discussed the following conclusions based on the data results: When additives A and B were used, the energy density of new energy batteries increased compared to the situation without additives at the same temperature. At the same time, when the temperature increased from 25°C to 40°C, the energy density of new energy batteries decreased regardless of whether additives were used, and the cycle stability showed a decreasing trend.