Journal
CHEMICAL PHYSICS LETTERS
Volume 779, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2021.138849
Keywords
Glyphosate; Doped graphene; Density functional theory; Adsorbent
Funding
- National Natural Science Foundation of China [41831285]
- Guangdong Innovation Research Team for Higher Education [2017KCXTD030]
- High-level Talents Project of Dongguan University of Technology [KCYKYQD2017017]
- Jiangsu Agriculture Science and Technology Innovation Fund [CX (19) 3085]
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This study found that doping graphene with different elemental dopants can effectively enhance its ability to adsorb glyphosate. Among them, Cu-, O- and Pd-doped graphenes are outstanding candidates for glyphosate adsorbents due to their interactions with graphene.
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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