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DFT study of adsorption of glyphosate pesticide on Pt-Cu decorated pyridine-like nitrogen-doped graphene

Authors
  • Mandeep,1
  • Gulati, Archa1
  • Kakkar, Rita1
  • 1 University of Delhi, Delhi, 110007, India , Delhi (India)
Type
Published Article
Journal
Journal of Nanoparticle Research
Publisher
Springer-Verlag
Publication Date
Jan 04, 2020
Volume
22
Issue
1
Identifiers
DOI: 10.1007/s11051-019-4730-z
Source
Springer Nature
Keywords
License
Yellow

Abstract

Density functional theory (DFT) studies have been performed on the unprecedented adsorption of glyphosate pesticide on modified pyridine-like nitrogen-doped graphene (PNG) for the purpose of water remediation. The interaction of glyphosate on the PNG sheet, as well as on Pt-Cu decorated PNG substrates, is investigated. The Pt4-nCun (n = 0–4) clusters, such as Pt4, Pt3Cu1, Pt2Cu2, Pt1Cu3, and Cu4, have been decorated on the PNG surface to increase the reactivity of the adsorbent toward glyphosate. The adsorption of glyphosate on the PNG surface is physisorption, indicated by the low adsorption energy and negligible charge transfer. The mixed metal (Pt-Cu) clusters play a significant role in enhancing the interactions between the adsorbate and adsorbent, leading to better results for the adsorption of glyphosate. Exothermic chemisorption is shown by all Pt4-nCun clusters decorated PNG substrates, and chemical bond formation takes place between the adsorbate and adsorbent. Various electronic properties, like electron density difference plots, give information about the adsorption behavior of glyphosate, and density of states (DOS) plots reveal that on decorating with the cluster, the substrates start exhibiting magnetic character. Graphical abstract

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