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Journal of Nanoparticle Research

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01.01.2020 | Research Paper

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

verfasst von: Mandeep, Archa Gulati, Rita Kakkar

Erschienen in: Journal of Nanoparticle Research | Ausgabe 1/2020

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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 Pt_4-nCu_n (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 Pt_4-nCu_n 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.

Vorheriger Artikel The electrochemical synthesis of CNTs/N-Cu2S composites as efficient electrocatalysts for water oxidation

Nächster Artikel Determination of particle size distributions and transformation enthalpies from the temperature course of a phase transformation

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Titel: DFT study of adsorption of glyphosate pesticide on Pt-Cu decorated pyridine-like nitrogen-doped graphene
verfasst von: Mandeep
Archa Gulati
Rita Kakkar
Publikationsdatum: 01.01.2020
Verlag: Springer Netherlands
Erschienen in: Journal of Nanoparticle Research / Ausgabe 1/2020
Print ISSN: 1388-0764
Elektronische ISSN: 1572-896X
DOI: https://doi.org/10.1007/s11051-019-4730-z

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