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 -