Different surface models are built to explain the desorption properties of Fe atoms in LiFePO₄ and FePO₄ structures based on density functional theory (DFT) computations. Analyses of the band structures describe the pristine LiFePO₄ and FePO₄ structures with semiconducting (0.67 eV) and metallic properties, respectively. The electronic properties of the different surfaces mainly arise from the contributions of O and Fe atoms. Calculations of desorption energies and electronic properties reveal that the (1 0 0) surfaces of LiFePO₄ and FePO₄ are most favourable for desorption of Fe atoms, while the (0 1 0) surface is less susceptible. In addition, the investigations of Fe atom desorption energy at different strains indicate that the applications of strain increase the tendency of Fe’s desorption on LiFePO₄ (1 0 0) surface. This study presents a theoretical foundation for understanding the correlation between different surfaces and desorption of Fe atoms for the future applications of lithium ion battery.

基于密度泛函理论 (DFT) 计算，建立了不同的表面模型来解释 LiFePO ₄和 FePO ₄结构中 Fe 原子的解吸特性。能带结构分析描述了分别具有半导体 (0.67 eV) 和金属特性的原始 LiFePO ₄和 FePO ₄结构。不同表面的电子特性主要来自O和Fe原子的贡献。_{解吸能和电子性质的计算表明，LiFePO 4}和FePO ₄的(1  0  0)表面最有利于Fe原子的解吸，而(0 1  0) 表面不易受影响。此外，对不同应变下Fe原子解吸能的研究表明，应变的施加增加了Fe在LiFePO ₄ (1  0  0)表面的解吸趋势。该研究为了解不同表面与铁原子解吸之间的相关性，为锂离子电池的未来应用提供了理论基础。