Abstract: The role of molecular simulation in contemporary scientific research has increased demands on the reform of innovative experimental teaching in higher education chemistry-related disciplines. This study transforms research achievements related to density functional theory (DFT) calculations of two-dimensional (2D) nanomaterials into a design-based experiment for undergraduates entitled “Theoretical Study on the Geometric and Electronic Structures and Properties of Novel 2D Nanomaterials.” Employing a three-stage teaching model of “self-learning before class, guided implementation in class, and autonomous design,” the experiment enables students to master the basic workflow of DFT calculations, including modeling, geometric optimization, and electronic structure analysis, by clarifying experimental objectives, detailing operational procedures, establishing a diversified evaluation system, and helping students gain an understanding of the structure-property relationships in 2D nanomaterials, while simultaneously developing innovative scientific thinking and problem-solving skills. Based on three years of teaching practice, positive feedback from students was obtained. This work may provide a valuable reference for the reform of experimental teaching in chemistry and materials science disciplines.

Key words: Two-dimensional nanomaterials, Density functional theory, Design-based experiments, Binding energy, Electronic structure