Construction surface coating is an effective and widely adopted approach to improve coulomb efficiency and cycle stability of transition metal sulfides. For example, LiAlO₂ coated Ni₃S₂ (LiAlO₂@Ni₃S₂) shows significantly improved cycle stability of the Li-ion battery. However, the coating effects of LiAlO₂ on electrochemical performance of Ni₃S₂ are still unclear. In this study, the local structure, electrical properties, and work functions of Ni₃S₂(110)/LiAlO₂(101) interface were studied by density functional theory (DFT) method to reveal the effects of LiAlO₂ coating on electrochemical performance of Ni₃S₂ at the micro level. The results show that the Ni₃S₂ (110)/LiAlO₂(101) interface has a small lattice mismatch of 4.02%, which bonds to each other through the formation of NiO chemical bonds, and exhibit lower interface formation energy that can predict the stability of the interface. The work function shows that the coating of LiAlO₂ is beneficial to the transportation of Li⁺. The results provide a theoretical reference for design of appropriate coating layer to improve coulomb efficiency and cycle stability of transition metal sulfide in lithium ions batteries.

建筑表面涂层是提高过渡金属硫化物库仑效率和循环稳定性的一种有效且广泛采用的方法。例如，LiAlO ₂涂层的 Ni ₃ S ₂ (LiAlO ₂ @Ni ₃ S ₂ ) 显示出锂离子电池的循环稳定性显着提高。然而，LiAlO _{2涂层对Ni 3} S ₂电化学性能的影响仍不清楚。_{在这项研究中，Ni 3} S ₂ (110)/LiAlO ₂的局部结构、电性能和功函数采用密度泛函理论(DFT)方法研究(101)界面，揭示了LiAlO ₂涂层对Ni ₃ S ₂微观层面电化学性能的影响。结果表明，Ni ₃ S ₂ (110)/LiAlO ₂ (101)界面具有4.02%的小晶格失配，它们通过Ni O化学键的形成相互结合，并表现出较低的界面形成能，可以预测界面的稳定性。功函数表明，LiAlO ₂的包覆有利于Li ^+的传输. 研究结果为设计合适的涂层以提高锂离子电池中过渡金属硫化物的库仑效率和循环稳定性提供理论参考。