环境保护科学2024，Vol.50Issue(6)：1-12,12.DOI:10.16803/j.cnki.issn.1004-6216.202310060
密度泛函理论在环境污染物去除中的应用进展
Progress in the application of density functional theory to the removal of environmental pollutant
摘要
Abstract
Due to the complexity of the research system in the field of environment,with the deepening of research,the reaction mechanism cannot be revealed from the microscopic scale only through traditional experimental means,so the limitations of experimental methods can be broken through by means of quantum chemistry calculation methods.Density functional theory,as one of the major breakthroughs in the development of quantum chemistry computation,had been widely used in the study of vibration spectra,chemical reaction correlation,calculation of ionization potential,determination of catalytic activity location and other problems,and had been proved to be an effective tool to explore reaction mechanism,and could be used as an important auxiliary means to explain or predict the reaction mechanism in the experimental process.Based on this,the application status of Density Functional Theory(DFT)in the removal of environmental pollutants according to the 2 types of adsorption and catalytic oxidation,and the functional functions commonly used in the past 5 years were summarized,and the problems that should be paid attention to in the application calculation process were put forward.关键词
密度泛函理论/反应机理/吸附/催化氧化Key words
density functional theory/reaction mechanism/adsorption/catalytic oxidation分类
资源环境引用本文复制引用
张文晴,侯红,尹梦雪,赵龙..密度泛函理论在环境污染物去除中的应用进展[J].环境保护科学,2024,50(6):1-12,12.基金项目
国家重点研发计划项目(2022YFC3703205) （2022YFC3703205）
