大学化学 >> 2025, Vol. 40 >> Issue (3): 30-35.doi: 10.12461/PKU.DXHX202403088

所属专题： 理论与计算化学在化学及其交叉学科教学中的应用

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CO2还原光催化剂设计及性质分析虚拟仿真实验

胡玉莲, 周欣, 韩晓军   

  1. 哈尔滨工业大学化工与化学学院, 哈尔滨 150001
  • 收稿日期:2024-03-23 录用日期:2024-05-16 发布日期:2024-09-02
  • 通讯作者: 周欣, 韩晓军 E-mail:zhoux@hit.edu.cn;hanxiaojun@hit.edu.cn
  • 基金资助:
    哈工大虚拟仿真实践教学项目(223312)；哈工大研究生院教育教学改革项目(XYSZ2022037)

A Virtual Simulation Experiment on the Design and Property Analysis of CO2 Reduction Photocatalyst

Yulian Hu, Xin Zhou, Xiaojun Han   

  1. School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China
  • Received:2024-03-23 Accepted:2024-05-16 Published:2024-09-02
  • Contact: Xin Zhou, Xiaojun Han E-mail:zhoux@hit.edu.cn;hanxiaojun@hit.edu.cn

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摘要： 针对CO2还原光催化剂合成的传统实验教学尚未能让学生充分理解光催化还原过程，且未能接触到最新的科研前沿。对此，通过高通量筛选及第一性原理方法模拟光催化剂的设计及性质分析，创新建立了CO2还原光催化剂设计及性质分析的虚拟仿真实验教学方法，为学生提供一个全程参与式、及时信息反馈与操作指导的多功能虚拟仿真平台。极大缩短了实验时间成本，大幅度提高了实验效率。此教学方法，不论从科学角度还是新颖角度都引起了学生的兴趣和关注，经过操作实践后取得了优异的成效。

关键词: 虚拟仿真, 光催化, 高通量筛选, 第一性原理计算

Abstract: Given the traditional experimental teaching for the synthesis of CO2 reduction photocatalyst has not yet fully enabled students to understand the photocatalytic reduction process, and failed to get in touch with the latest frontiers of scientific research. In this paper, a virtual simulation experiment of CO2 reduction photocatalyst based on high-throughput screening and property analysis is developed. A multi-functional virtual simulation platform with full participation, timely information feedback and operation guidance is provided for students. The method significantly reduces the time cost of the experiment and greatly enhances the experimental efficiency. This virtual simulation has successfully captured students’ interest from both scientific and innovative perspectives, and has achieved excellent outcomes following implementation.

Key words: Virtual simulation, Photocatalysis, High throughput screening, The first principle calculation