在结构化学课程教学中，由于一些概念的抽象性常常让学生们感到难以理解。因此，本文构建NiFe层状双氢氧化物(NiFe-LDH)电催化析氧反应(OER)第一性原理计算实验，采用Materials Studio (MS)软件构建NiFe-LDH(100)晶面和(110)晶面的结构模型，使用第一性原理计算软件VASP对其电催化析氧反应(OER)性能进行理论研究，通过VESTA软件显示差分电荷密度，并分析计算结果。设计实验采用“理论知识讲解+软件操作演示+科研案例分析”相结合的模式，不仅有利于学生加强对晶体结构、空间点群等抽象概念的理解，而且使课程教学内容变得形象具体，激发学生学习结构化学课程的兴趣。这既提升学生采用分子模拟软件解决化学中科学问题的研究水平，同时培养学生剖析化学中结构与性质关系的创新思维。

Ni₂CoS₄ was prepared by the liquid-phase method and applied to the benzyl alcohol electro-oxidation reaction (BAOR), demonstrating excellent catalytic activity [with a current density of 271 mA·cm^-2 at 1.40 V (vs RHE)] and long-term stability. The S-anion effect can regulate the charge distribution on the catalyst surface, thereby enhancing the additional adsorption capacity of OH^- at the Co sites. By combining material characterization and theoretical calculations, it can be observed that this process can increase the concentration of the OH* intermediate, accelerate the activation process of the Ni site, and ultimately achieve an improvement in overall activity and stability.