摘要：

Fenton技术在废水治理方面的应用日益成熟，但反应机理仍不十分明确。目前，对Fenton技术反应机理的研究中，基于密度泛函理论的量子化学计算方法发挥了重要作用。简述了密度泛函理论计算（DFT）在计算精度和速度方面的优势，介绍了可实现密度泛函理论计算的软件的功能及特点。对均相铁基催化剂、非均相铁基催化剂、多种金属混合催化剂等不同种类铁基催化剂的模拟过程进行了简要介绍，综述了密度泛函理论计算在预测类Fenton催化剂特殊结构、模拟不同污染物在不同条件下的降解过程、解释非均相催化剂表面催化机理与催化特性、揭示Fenton反应机理实质等方面的应用，展望了密度泛函理论计算在阐明不同污染物降解机理、辅助水处理新技术与新型类Fenton催化剂的开发等方面的应用前景。

关键词: 密度泛函理论计算, 类Fenton, 催化机理

Abstract:

The application of Fenton technology in wastewater treatment is becoming more and more mature，but the reaction mechanism is still not very clear. At present，in the research on the reaction mechanism of Fenton technology，the calculation method of quantum chemistry based on density functional theory（DFT） has played an important role. The advantages of DFT calculations in terms of calculation accuracy and speed were briefly described，and the software functions and characteristics that could realize DFT calculations were introduced. The simulation process of different types of iron⁃based catalysts，such as homogeneous iron catalysts，heterogeneous iron⁃based catalysts，and multi⁃metal mixed catalysts were briefly introduced. The application of DFT calculations in predicting the special structure of Fenton⁃like catalysts，simulating the degradation process of different pollutants under different conditions，explaining the catalytic mechanism and characteristics of heterogeneous catalyst surfaces，and revealing the essence of the Fenton reaction mechanism were reviewed. The application of DFT calculations in elucidating the degradation mechanisms of different pollutants，new auxiliary water treatment technologies and the development of new Fenton⁃like catalysts were prospected.

Key words: density functional theory calculation, Fenton-like, catalytic mechanism

中图分类号: 

• X703