硫化螯合秸秆纤维吸附水体中Cd(II)行为的DFT计算  

The DFT Calculation of Cd(II)Adsorption on Sulfur-chelating-based Straw Cellulose

作　　者：郑刘春[1] 张涛[1] 孟佩佩 章莉娟[3] ZHENG Liuchun;ZHANG Tao;MENG Peipei;ZHANG Lijuan(School of Environment, South China Normal University∥Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety∥MOE Key Laboratory of Theoretical Chemistry of Environment, Guangzhou 510006, China;College of Environment, Jinan University, Guangzhou 510632, China;School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China)

机构地区：[1]华南师范大学环境学院/广东省化学品污染与环境安全重点实验室/教育部环境理论化学重点实验室,广州510006 [2]暨南大学环境学院,广州510632 [3]华南理工大学化学与化工学院,广州510640

出　　处：《华南师范大学学报（自然科学版）》2021年第2期13-20,共8页Journal of South China Normal University(Natural Science Edition)

基　　金：国家自然科学基金项目(51508206);广东省重点领域研发计划项目(2019B110207001);广州市民生科技攻关计划项目(201803030001)。

摘　　要：针对硫化秸秆纤维材料(TMCS)的定量吸附机理进行扩展性研究.结果表明:前线轨道与量子化学反应活性指数显示TMCS的6226分子结构与其他可能的分子结构相比,具有最强的亲核能力,被判定是最主要的吸附结构.在该结构中,通过对Fukui函数、静电势、Mulliken电荷和吸附能的计算,表明-C(NH_(2))=S中的S原子和-N-/=N—H中的N原子在吸附Cd(II)过程中起主要作用.文章从多角度定量阐述了螯合纤维吸附理论的研究,对纤维的修饰设计具有指导意义.The quantitative adsorption mechanism of sulfur-chelating based straw cellulose(TMCS)was studied.Frontier orbitals and quantum chemical reactivity index showed that the 6226 molecular structure of TMCs had the strongest nucleophilic ability compared with other possible molecular structures,and was determined to be the most important adsorption structure.Its Fukui function,electrostatic potential,Mulliken charge and adsorption energy were calculated to determine quantitatively the major role of S atom in-C(NH_(2))=S and N atom in-N-/=N—H during the process of Cd(II)adsorption.The adsorption theory of chelating cellulose was studied quantitatively from many aspects,and this research would have guiding significance for the design of cellulosic modification.

关 键 词：纤维素 吸附行为 镉 定量机理 密度泛函理论 

分 类 号：O641.12[理学—物理化学]