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