文献类型： 外文期刊
作者： Li, Xiaopeng 1 ; Zhang, Run 1 ; Dong, Faqin 1 ; Tang, Youhong 2 ; Xu, Lei 3 ; Sun, Chenghua 4 ; Zhang, Hongping 1 ;
作者机构： 1.Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Engn Res Ctr Biomass Mat, Minist Educ,Sch Mat Sci & Engn, Chengdu 621010, Sichuan, Peoples R China
2.Flinders Univ S Australia, Inst NanoScale Sci & Technol, Coll Sci & Engn, Bedford Pk, SA 5042, Australia
3.Minist Agr & Rural Affairs, Jiangsu Acad Agr Sci, Inst Agr Facil & Equipment, Key Lab Protected Agr Engn Middle & Lower Reaches, Nanjing 210014, Jiangsu, Peoples R China
4.Swinburne Univ Technol, Fac Sci Engn & Technol, Dept Chem & Biotechnol, Hawthorn, Vic 3122, Australia
5.Swinburne Univ Technol, Fac Sci Engn & Technol, Ctr Translat Atomat, Hawthorn, Vic 3122, Australia
6.Dongguan Univ Technol, Sci & Technol Innovat Inst, Fac Sci, Dongguan 523808, Peoples R China
关键词： Glyphosate; Doped graphene; Density functional theory; Adsorbent
期刊名称：CHEMICAL PHYSICS LETTERS （ 影响因子：2.328； 五年影响因子：1.999 ）
ISSN： 0009-2614
年卷期： 2021 年 779 卷
页码：
收录情况： SCI
摘要： The potential hazards of glyphosate on human health and ecological system cause widespread concern while being extensively accepted as a low side effects herbicide. Carbon based adsorbents are promising candidates for removal glyphosate. In this study, the ab initio calculations are carried out to explore the effects of ten different elemental dopants on the glyphosate capture ability of graphene. The results indicate that elemental doping can be an effective way to improve the interactions between glyphosate and graphene. Considering the interactions between dopants and graphene, including their interfacial interactions, Cu-, O- and Pd-doped graphenes are outstanding candidates for glyphosate adsorbents.
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