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

doi:10.12461/PKU.DXHX202601034

Abstract

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 (△G_H) 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

Hong Wu, Qianghua Wu, Hongyan Feng, Xuan Lei, Xiaokui Wang, Bangkun Jin, Hongchun Li, Haifeng Lv. 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[J].University Chemistry, 2026, (): 2601034.

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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

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