Progress in the application of density functional theory to the removal of environmental pollutant
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.
density functional theoryreaction mechanismadsorptioncatalytic oxidation
国家科技期刊平台
NSTL
万方数据
