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 journalArticlepeer-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 languageEnglish
    Article number138849
    Number of pages7
    JournalChemical Physics Letters
    Volume779
    DOIs
    Publication statusPublished - 16 Sep 2021

    Keywords

    • Adsorbent
    • Density functional theory
    • Doped graphene
    • Glyphosate

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