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

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.