大学化学 >> 2025, Vol. 40 >> Issue (3): 160-170.doi: 10.12461/PKU.DXHX202405185

所属专题： 理论与计算化学在化学及其交叉学科教学中的应用

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分子模拟软件在结构化学课程教学中的应用——NiFe水滑石电催化OER第一性原理计算

李亚平, 安赛, 曹爱青, 李世龙, 雷鸣   

  1. 北京化工大学化学学院, 计算化学研究所, 北京 100029
  • 收稿日期:2024-05-29 录用日期:2024-09-14 发布日期:2025-03-19
  • 通讯作者: 雷鸣 E-mail:leim@mail.buct.edu.cn
  • 基金资助:
    北京化工大学教育教学改革研究项目

The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide

Yaping Li, Sai An, Aiqing Cao, Shilong Li, Ming Lei   

  1. Institute of Computational Chemistry, College of Chemistry, Beijing University of Chemistry Technology, Beijing 100029, China
  • Received:2024-05-29 Accepted:2024-09-14 Published:2025-03-19
  • Contact: Ming Lei E-mail:leim@mail.buct.edu.cn

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摘要： 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。

关键词: 结构化学, NiFe层状双氢氧化物, Materials Studio, 第一性原理计算, 差分电荷

Abstract: In structural chemistry education, the abstract nature of certain concepts often poses challenges for students' understanding. To address this, we have developed a first-principles calculation experiment for NiFe layered double hydroxide (NiFe-LDH) electrocatalytic oxygen evolution reaction (OER). The structural models of NiFe-LDH (100) and (110) crystal planes were constructed using Materials Studio (MS) software. Theoretical studies on the OER performance were conducted using the first-principles calculation software VASP, and the charge density difference was visualized with VESTA software. The experiment is designed using a combination of “theoretical knowledge explanation + software operation demonstration + scientific research case analysis”, which not only helps students better understand abstract concepts like crystal structure and space point group, but also makes the teaching content more concrete and engaging, thereby fostering students' interest in structural chemistry. This approach enhances students' research capabilities in applying molecular simulation software to solve chemical problems, while also promoting innovative thinking in analyzing the relationship between structure and properties in chemistry.

Key words: Structural chemistry, NiFe layered double hydroxide, Materials Studio, First-principles calculation, Charge density difference