大学化学2025，Vol.40Issue(3)：160-170,11.DOI:10.12461/PKU.DXHX202405185
分子模拟软件在结构化学课程教学中的应用
The Application of Molecular Simulation Software in Structural Chemistry Education:First-Principles Calculation of NiFe Layered Double Hydroxide
摘要
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.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Key words
Structural chemistry/NiFe layered double hydroxide/Materials Studio/First-principles calculation/Charge density difference分类
社会科学引用本文复制引用
李亚平,安赛,曹爱青,李世龙,雷鸣..分子模拟软件在结构化学课程教学中的应用[J].大学化学,2025,40(3):160-170,11.基金项目
北京化工大学教育教学改革研究项目 （）
