中文摘要：

构建四碳环模型结构作为活性炭纤维的基本模型框架,采用量子化学密度泛函理论B3LYP方法在lanl2dz基组水平上研究了活性炭纤维表面对汞的微观吸附机理,讨论了该簇模型在羰基、内酯、羧基和酚羟基官能团下对汞的吸附作用.结果表明：与单纯的活性炭纤维相比,羰基、内酯、羧基官能团的存在能够促进对单质汞的吸附,使其更倾向于化学吸附;而酚羟基对汞的吸附起不到促进作用.试验结果与理论计算结果一致,表明量子化学的理论计算是研究汞吸附机理的一种有效方法.

英文摘要：

A four carbocyclic cluster model was built and taken as the basic structure of active carbon fiber（ACF）,with which the mechanism of mercury adsorption on ACF surface investigated using the density functional theory B3LYP of quantum chemistry and lanl2dz basis set,while the influence of different functional groups on mercury adsorption analyzed,such as the carbonyl,lactone,carboxyl and phenol functional groups.Results show that compared with pure active carbon fiber,the one with carbonyl,lactone and carboxyl functional groups has stronger chemisorption property of elemental mercury,but the presence of phenol functional groups doesn＇t effect on the mercury adsorption.Calculation results agree well with that of experiments,indicating that the quantum chemistry calculation is an effective way for study of mercury adsorption.