挥发性卤代烃是环境中尤其是大气中的重要污染物，可引发多种严重的健康问题以及臭氧层消耗、全球变暖等环境生态问题。非均相催化反应是将挥发性卤代烃转化为无毒或低毒物质的重要手段之一。因此，本项目拟采用高精度量子化学计算和分子模拟方法，在分子水平上研究挥发性卤代烃在石墨、金属及其氧化物、分子筛等催化剂上的非均相催化反应机理。找到主要反应路径、速控步骤，查清主要反应产物；阐明催化剂的不同表面修饰方法对吸附及非均相反应机理的影响；探讨挥发性卤代烃结构包括取代基的种类、数目及相对空间位置对其反应活性及非均相反应机理的影响；建立挥发性卤代烃催化动力学预测模型；从理论计算的角度寻找更为高效的催化剂及助剂，为有效控制环境空气污染以及治理大气污染和环境立法、环境规划提供理论依据和科技支撑。

Volatile halogenated hydrocarbons are significant contaminants in ambient, especially in the atmospheric environment. The discharge of these compounds may raise serious health risks, cause ozone-depleting problems and induce global warming effects. Heterogeneous catalytic reaction is one of the major means to transform volatile halogenated hydrocarbons into nontoxic or less toxic compounds. Therefore, by using the accurate quantum calculation and molecular simulation, this project will study the heterogeneous catalytic mechanism on the surfaces of metals, metal oxides, molecular sieve, rare earth composite oxides and otherwise at molecular level. The reaction pathways, rate-determining steps and main products will also be clarified. This project will also elucidate the influence of various modified surfaces on adsorption and reaction mechanism. The structures of volatile halogenated hydrocarbons include kinds, quantity and position in molecules to their reactivity and heterogeneous reaction mechanism will also be discussed. The appropriate catalytic prediction model will be built and typical high efficiency catalyst suitable to halogenated volatile organic compounds will be developed. With the aid of theoretical calculation, we hope that this project will help to find out more effective control strategies of the air pollution and be of practical value for the environmental planning and environmental legislation.