大学化学 >> 2026, Vol. 41 >> Issue (9): 405-411.doi: 10.12461/PKU.DXHX202508059

师生笔谈 上一篇    下一篇

过渡金属/氧化物催化CO2加H2还原生成甲醇的甲酸盐与甲酰基路径的前线轨道对称性分析

王文亮1,2, 王渭娜2, 盛天1, 魏南1, 王素凡1, 周涛1   

  1. 1 安徽师范大学化学与材料科学学院, 安徽 芜湖 241000;
    2 陕西师范大学化学化工学院, 陕西 西安 710119
  • 收稿日期:2025-08-19 录用日期:2025-10-22 发布日期:2026-09-01
  • 通讯作者: 王文亮 E-mail:wlwang@snnu.edu.cn Wenliang Wang
  • 基金资助:
    安徽省课程思政(结构化学)；陕西省一流课程(结构化学)

A frontier orbital symmetry analysis for the formate and formyl pathway of CO2 hydrogenation to methanol catalyzed by transition metal/metal oxide

Wenliang Wang1,2, Weina Wang2, Tian Sheng1, Nan Wei1, Sufan Wang1, Tao Zhou1   

  1. 1 School of Chemistry and Materials Science, Anhui Normal University, Wuhu 241000, Anhui Province, China;
    2 School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710119, Shaanxi Province, China
  • Received:2025-08-19 Accepted:2025-10-22 Published:2026-09-01
  • Contact: Wenliang Wang E-mail:wlwang@snnu.edu.cn

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摘要： 针对过渡金属/氧化物催化CO2加H2还原制备甲醇反应机理的碳酸盐与甲酰基路径，基于前线轨道理论，剖析了CO2加H2还原反应推测机理的合理性。建议在结构化学课程教学过程中对CO2、CO、H2等小分子的活化策略、两条路径中关键步骤的反应机理进行简单的对称性分析与介绍，这样既可以加深学生对前线轨道理论的理解，又可及时将前沿研究热点问题转化为教学素材，激发学生学习结构化学的兴趣。

关键词: 二氧化碳, 加氢还原, 催化机理, 前线轨道理论, 对称性

Abstract: Based on the frontier orbital theory, the rationality of the reaction mechanism for both carbonate and formyl paths in the transition metal/metal oxide catalyzed CO2 hydrogenation to methanol was analyzed in detail. It is suggested that in the teaching process of structural chemistry, a simple symmetry analysis of the activation strategies of CO2, CO and H2 and the reaction mechanisms of the key steps in these two paths were conducted. This can not only deepen students' understanding of the frontier orbital theory, but also timely convert the hot research topics into teaching materials, so as to stimulate students' interest in learning structural chemistry.

Key words: Carbon dioxide, Hydrogenation, Catalytic mechanism, Frontier orbital theory, Symmetry