标题:Combined theoretical and experimental study on the adsorption mechanism of poly(4-vinylbenzyl 2-hydroxyethyl) sulfide, sulfoxide, and sulfone for Hg(II) and Pb(II)
作者:Niu, Yuzhong; Zhao, Shigui; Chen, Guowen; Qu, Rongjun; Zhou, Chuanjian; Wang, Lili; Feng, Shengyu
作者机构:[Niu, Yuzhong; Zhao, Shigui; Chen, Guowen; Zhou, Chuanjian] Shandong Univ, Sch Mat Sci & Engn, Jinan 250061, Peoples R China.; [Niu, Yuzhong; Qu, Ro 更多
通讯作者:Zhao, Shigui
通讯作者地址:[Zhao, SG]Shandong Univ, Sch Mat Sci & Engn, Jinan 250061, Peoples R China;[Feng, SY]Shandong Univ, Key Lab Special Funct Aggregated Mat, Minist Educ, 更多
来源:JOURNAL OF MOLECULAR LIQUIDS
出版年:2016
卷:219
页码:1065-1070
DOI:10.1016/j.molliq.2016.04.043
关键词:Adsorption mechanism; Chelating resin; DFT; Interaction; NBO
摘要:The adsorption mechanism of poly(4-vinylbenzyl 2-hydroxyethyl)sulfide(PVBS), sulfoxide (PVBSO), and sulfone (PVBSO2) for Hg(II) and Pb(II) were determined by density functional theory (DFT) method. It is showed that PVBS chelates with Hg(II) and Pb(II) by S and O, while PVBSO and PVBSO2 complex with Hg(II) and Pb(II) by hydroxyl oxygen, sulfoxide and sulfone oxygen. The resins exhibit higher binding energies for Hg(II) than Pb(II), and follow the order of PVBS > PVBSO > PVBSO2. NBO analysis demonstrates charge transfer from PVBS, PVBSO, and PVBSO2 to Hg(II) and Pb(II) occurred during the adsorption. The interaction of S with metal ion dominates the adsorption of PVBS, whereas the sulfoxide and sulfone oxygen plays more important part in the adsorption of PVBSO and PVBSO2. Combine with the experimental results, the adsorption mechanism is well elucidated. (C) 2016 Elsevier B.V. All rights reserved.
收录类别:EI;SCOPUS;SCIE
WOS核心被引频次:4
Scopus被引频次:4
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84964545742&doi=10.1016%2fj.molliq.2016.04.043&partnerID=40&md5=6d0615def6ea9c40ebbfce4d8097d27c
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