基于密度泛函理论的官能团影响活性炭纤维汞吸附性能研究  

Effects of functional groups on elemental mercury adsorption by active carbon fiber

作　　者：沈彩琴[1] 任建莉[1] 胡维骏 胡艳军[1] 周龙海[1] 

机构地区：[1]浙江工业大学机械工程学院,浙江杭州310014

出　　处：《热力发电》2015年第8期49-54,共6页Thermal Power Generation

基　　金：国家自然科学基金项目(51008279)

摘　　要：为了降低燃煤电厂汞污染物的排放量,基于量子化学的密度泛函理论(DFT)构建了活性炭纤维(ACF)平行四碳环模型,以研究不同含氧官能团对ACF表面吸附单质汞(Hg0)机理的影响。理论计算结果表明:2个位于相邻或相近活性位含同一含氧官能团的ACF表面吸附Hg0的吸附能基本相同;内酯、羰基和半醌官能团使ACF表面对Hg0的吸附为化学吸附;羧基、酚羟基官能团则抑制ACF表面对Hg0的吸附;理论计算结果与试验结果一致,表明密度泛函理论是研究汞吸附性能的一种有效方法。In order to reduce the mercury emissions from coal-fired power plants,the density functional theory（DFT）of quantum chemistry was applied to establish the activated carbon fiber（ACF）model of parallel four-carbon ring.The effects of different oxygen functional groups on adsorption mechanism of elemental mercury（Hg0）on the ACF surface were investigated.The theoretical calculation results show that,the mercury adsorption energy of the ACF surface located in the adjacent or similar active sites with the same functional groups containing oxygen is basically the same.Due to the lactone,carbonyl and semiquinone,the elemental mercury adsorption on the ACF surface becomes chemical adsorption,while the presence of carboxyl and phenol functional groups inhibits the Hg0 adsorption.The calculation results agree well with the experimental results,indicating the density functional theory is an effective way for study of mercury adsorption.

关 键 词：密度泛函理论 汞吸附 活性炭纤维 含氧官能团 活性炭 活性位 

分 类 号：X51[环境科学与工程—环境工程]