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.

Graphical abstract

密度泛函理论（DFT）研究已进行了以水修复为目的的草甘膦农药在改性吡啶样氮掺杂石墨烯（PNG）上的空前吸附。研究了草甘膦在PNG片材上以及在Pt-Cu装饰的PNG基材上的相互作用。Pt _{4- n} Cu _n（n  = 0–4）簇，例如Pt ₄，Pt ₃ Cu ₁，Pt ₂ Cu ₂，Pt ₁ Cu ₃和Cu ₄，已装饰在PNG表面，以增加吸附剂对草甘膦的反应性。草甘膦在PNG表面上的吸附是物理吸附，这表明吸附能低且电荷转移可忽略不计。混合金属（Pt-Cu）团簇在增强被吸附物与吸附剂之间的相互作用方面起着重要作用，从而为草甘膦的吸附带来了更好的结果。所有Pt _{4- n} Cu _n显示放热化学吸附簇装饰了PNG底物，并且在被吸附物和吸附剂之间发生了化学键的形成。各种电子特性（例如电子密度差图）提供了有关草甘膦吸附行为的信息，状态密度（DOS）图显示，在用簇簇进行装饰时，基材开始表现出磁性。

图形概要