Exploring adsorption mechanism of glyphosate on pristine and elemental doped graphene

Xiaopeng Li; Run Zhang; Faqin Dong; Youhong Tang; Lei Xu; Chenghua Sun; Hongping Zhang

doi:10.1016/j.cplett.2021.138849

Exploring adsorption mechanism of glyphosate on pristine and elemental doped graphene

Xiaopeng Li, Run Zhang, Faqin Dong, Youhong Tang, Lei Xu, Chenghua Sun, Hongping Zhang

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Article number	138849
Number of pages	7
Journal	Chemical Physics Letters
Volume	779
DOIs	https://doi.org/10.1016/j.cplett.2021.138849
Publication status	Published - 16 Sep 2021

Keywords

Adsorbent
Density functional theory
Doped graphene
Glyphosate

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title = "Exploring adsorption mechanism of glyphosate on pristine and elemental doped graphene",

abstract = "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.",

keywords = "Adsorbent, Density functional theory, Doped graphene, Glyphosate",

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T1 - Exploring adsorption mechanism of glyphosate on pristine and elemental doped graphene

AU - Li, Xiaopeng

AU - Zhang, Run

AU - Dong, Faqin

AU - Tang, Youhong

AU - Xu, Lei

AU - Sun, Chenghua

AU - Zhang, Hongping

PY - 2021/9/16

Y1 - 2021/9/16

N2 - 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.

AB - 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.

KW - Adsorbent

KW - Density functional theory

KW - Doped graphene

KW - Glyphosate

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DO - 10.1016/j.cplett.2021.138849

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JO - Chemical Physics Letters

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Exploring adsorption mechanism of glyphosate on pristine and elemental doped graphene

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Keywords

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