Probing the impact of group 7 transition metals (TM: Mn, Tc, Re) encapsulated Ge-doped graphitic carbon nitrides (TM_Ge@g-C3N4) nanostructure as sensors for fenitrothion; an organophosphate insecticide

IF 5.45 Q1 Physics and Astronomy

Nano-Structures & Nano-Objects Pub Date : 2024-10-07 DOI:10.1016/j.nanoso.2024.101367

Daniel G. Malu , Abo I. Nta , Ita I. Oyosukhu , Terkumbur E. Gber , Favour A. Nelson , Abasifreke U. Johnson

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引用次数: 0

Abstract

The prevalence and detrimental effect of insecticides on the environment and human health highlights the necessity for developing effective sensing and adsorbing materials. Among these, organophosphate insecticides have garnered significant attention due to their widespread use, and potential adverse effects. Herein, the electronic properties of graphitic carbon nitride (g-C3N4) were engineered by doping with Ge-atom (Ge@C3N4) which was further enhanced by encapsulating the surface with manganese (Mn), technetium (Tc), and rhenium (Re) atom using density functional theory (DFT) at the GD3BJ-B3LYP/def2svp level of theory. The obtained results unveiled that the incorporation of Mn, Tc, and Re metals into the Ge@C3N4 framework significantly altered the electronic structure of the composite materials and enhanced the adsorption of Fenitrothion (FTT). After interaction of fenitrothion unto the engineered surfaces, a decrease in the energy gap was observed following a trends; Mn_Ge@C3N4 > Re_Ge@C3N4 > Tc_Ge@C3N4 with their respective energy from 1.972 eV to 1.892 eV, 1.333 eV to 1.172 eV, and 1.129 eV to 1.094 eV. And, Ge@C3N4 demonstrating a slight increase in the energy gap delineating the effectiveness of the modified compounds in sensing and adsorbing FTT. Interestingly, the adsorption studies proved to be chemisorption with the observed energies following the pattern base on their sensing capabilities Ge@C3N4 < Mn< Tc< Re corresponding to the energies as thus: −1.533 eV, −1.602 eV, −1.622 eV, −1.653 eV depicting Rhenium-encapsulated Ge@C3N4 doped surface the more favorable for the adsorption of FTT molecule followed by technetium-encapsulated Ge@C3N4. It was further observed that all the mechanistic adsorption studies and visual studies analyses presented Re_Ge@C3N4 as the most efficient surface for adsorption and detection of FTT_.

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探究第 7 族过渡金属（TM：Mn、Tc、Re）封装的掺杂 Ge 的石墨化碳氮化物（TM_Ge@g-C3N4）纳米结构作为杀螟硫磷传感器的影响；杀螟硫磷是一种有机磷杀虫剂

杀虫剂的普遍存在及其对环境和人类健康的有害影响凸显了开发有效传感和吸附材料的必要性。其中，有机磷杀虫剂因其广泛使用和潜在的不良影响而备受关注。在此，利用密度泛函理论（DFT）的 GD3BJ-B3LYP/def2svp 理论水平，通过掺杂 Ge 原子（Ge@C3N4）设计了石墨氮化碳（g-C3N4）的电子特性，并通过在其表面封装锰（Mn）、锝（Tc）和铼（Re）原子进一步增强了其电子特性。结果表明，在 Ge@C3N4 框架中加入 Mn、Tc 和 Re 金属后，复合材料的电子结构发生了显著变化，并增强了对杀螟丹 (FTT) 的吸附。在工程表面与杀螟硫磷相互作用后，观察到能隙呈下降趋势：Mn_Ge@C3N4 > Re_Ge@C3N4 > Tc_Ge@C3N4 的能量分别从 1.972 eV 降至 1.892 eV、1.333 eV 降至 1.172 eV 和 1.129 eV 降至 1.094 eV。其中，Ge@C3N4 的能隙略有增加，这说明改性化合物在传感和吸附 FTT 方面非常有效。有趣的是，吸附研究证明这是一种化学吸附，观察到的能量与 Ge@C3N4 < Mn< Tc< Re 的传感能力模式一致，因此能量分别为-1.533 eV、-1.602 eV、-1.622 eV、-1.653 eV 表明掺铼的 Ge@C3N4 表面更有利于吸附 FTT 分子，其次是掺锝的 Ge@C3N4。进一步观察发现，所有的机理吸附研究和视觉研究分析都表明 Re_Ge@C3N4 是吸附和检测 FTT 的最有效表面。

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来源期刊

Nano-Structures & Nano-Objects Physics and Astronomy-Condensed Matter Physics

CiteScore

9.20

自引率

0.00%

发文量

审稿时长

22 days

期刊介绍： Nano-Structures & Nano-Objects is a new journal devoted to all aspects of the synthesis and the properties of this new flourishing domain. The journal is devoted to novel architectures at the nano-level with an emphasis on new synthesis and characterization methods. The journal is focused on the objects rather than on their applications. However, the research for new applications of original nano-structures & nano-objects in various fields such as nano-electronics, energy conversion, catalysis, drug delivery and nano-medicine is also welcome. The scope of Nano-Structures & Nano-Objects involves: -Metal and alloy nanoparticles with complex nanostructures such as shape control, core-shell and dumbells -Oxide nanoparticles and nanostructures, with complex oxide/metal, oxide/surface and oxide /organic interfaces -Inorganic semi-conducting nanoparticles (quantum dots) with an emphasis on new phases, structures, shapes and complexity -Nanostructures involving molecular inorganic species such as nanoparticles of coordination compounds, molecular magnets, spin transition nanoparticles etc. or organic nano-objects, in particular for molecular electronics -Nanostructured materials such as nano-MOFs and nano-zeolites -Hetero-junctions between molecules and nano-objects, between different nano-objects & nanostructures or between nano-objects & nanostructures and surfaces -Methods of characterization specific of the nano size or adapted for the nano size such as X-ray and neutron scattering, light scattering, NMR, Raman, Plasmonics, near field microscopies, various TEM and SEM techniques, magnetic studies, etc .