大学化学

所属专题： 面向“双碳”战略的能源化学教育

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计算化学自主设计实验的探索与实践——以二维单层二硫化钼电催化析氢反应实验为例

吴红1,2, 吴强华1,2, 冯红艳1,2, 雷璇1,2, 王晓葵1,2, 金邦坤1,2, 李红春1,2, 吕海峰1,3   

  1. 1 中国科学技术大学化学与材料科学学院, 安徽 合肥 230026;
    2 化学国家级实验教学示范中心(中国科学技术大学), 安徽 合肥 230026;
    3 精准智能化学全国重点实验室(中国科学技术大学), 安徽 合肥 230026
  • 收稿日期:2026-01-10 修回日期:2026-03-11 录用日期:2026-03-11
  • 通讯作者: 李红春, 吕海峰 E-mail:hflv@ustc.edu.cn;lihc@ustc.edu.cn Hongchun Li, Haifeng Lv
  • 基金资助:
    中国科学技术大学本科质量工程项目(2023xjyxm044, 2024xjyxm030, 2024xjyxm054, 2024xjyxm045, 2025xjyxm064, 2025xzhkc19)

Exploration and practice of self-designed experiments in computational chemistry: a teaching case of the electrocatalytic hydrogen evolution reaction on two-dimensional monolayer molybdenum disulfide

Hong Wu1,2, Qianghua Wu1,2, Hongyan Feng1,2, Xuan Lei1,2, Xiaokui Wang1,2, Bangkun Jin1,2, Hongchun Li1,2, Haifeng Lv1,3   

  1. 1 School of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, Anhui Province, China;
    2 National Demonstration Center for Experimental Chemistry Education (University of Science and Technology of China), Hefei 230026, Anhui Province, China;
    3 State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei 230026, Anhui Province, China
  • Received:2026-01-10 Revised:2026-03-11 Accepted:2026-03-11
  • Contact: Hongchun Li, Haifeng Lv E-mail:hflv@ustc.edu.cn;lihc@ustc.edu.cn

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摘要： 本教学案例设计了一个将计算化学融入物理化学实验教学的自主探究项目，以“电催化析氢反应(HER)催化剂的理论设计与性能预测”进行展开。学生以二维材料二硫化钼(MoS2)为模型催化剂，利用Materials Studio软件平台，系统学习并实践从晶体结构建模、几何优化、氢吸附能计算到吉布斯自由能分析的全流程密度泛函理论(DFT)计算。通过对比MoS2基面上不同吸附位点的氢吸附自由能(△GH)，学生从微观结构层面理解了MoS2基面催化活性惰性的根源。在此基础上，鼓励学生自主查阅文献，提出并实施基面活性的改进策略。本案例旨在突破传统物理化学实验的局限，培养学生利用先进计算工具解决复杂科学问题的能力，建立“理论计算-机理分析-材料设计”的完整科研思维框架。

关键词: 自主设计实验, 计算化学, 电催化析氢反应, 氢吸附自由能, 催化活性改进

Abstract: This teaching case presents an independent inquiry project that incorporates computational chemistry into physical chemistry laboratory instruction, focusing on the theoretical design and performance prediction of electrocatalytic hydrogen evolution reaction (HER) catalysts. Using two-dimensional molybdenum disulfide (MoS2) as a model catalyst system, students systematically learn and implement the complete workflow of density functional theory (DFT) calculations through the Materials Studio software platform. The computational process includes crystal structure modeling, geometry optimization, hydrogen adsorption energy calculation, and Gibbs free energy analysis. By comparing hydrogen adsorption free energies (△GH) at different adsorption sites on the MoS2 basal plane, students develop a microstructure-level understanding of the origin of its catalytic inertness. Subsequently, students are guided to independently research literature, propose strategies for enhancing basal plane activity, and conduct preliminary computational validations. This case study aims to overcome the limitations of conventional physical chemistry experiments by developing students’ capacity to employ advanced computational tools for solving complex scientific problems, while establishing a comprehensive research framework that integrates theoretical calculation, mechanistic analysis, and material design.

Key words: Self-designed experiments, Computational chemistry, Electrocatalytic hydrogen evolution reaction, Hydrogen adsorption free energy, Improvement of catalytic activity