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

Flinders Institute for Nanoscale Science and Technology

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

11 Citations (Scopus)

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 Sept 2021

Keywords

Adsorbent
Density functional theory
Doped graphene
Glyphosate

Access to Document

10.1016/j.cplett.2021.138849Licence: In Copyright

Cite this

@article{cda464355ca34e62a70eea1bddee3678,

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",

author = "Xiaopeng Li and Run Zhang and Faqin Dong and Youhong Tang and Lei Xu and Chenghua Sun and Hongping Zhang",

year = "2021",

month = sep,

day = "16",

doi = "10.1016/j.cplett.2021.138849",

language = "English",

volume = "779",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

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

UR - http://www.scopus.com/inward/record.url?scp=85108605064&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2021.138849

DO - 10.1016/j.cplett.2021.138849

M3 - Article

AN - SCOPUS:85108605064

SN - 0009-2614

VL - 779

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 138849

ER -

Exploring adsorption mechanism of glyphosate on pristine and elemental doped graphene

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this