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. 2025 Mar 22;19(1):78.
doi: 10.1186/s13065-025-01436-y.

In silico engineering of graphitic carbon nitride nanostructures through germanium mono-doping and codoping with transition metals (Ni, Pd, Pt) as sensors for diazinon organophosphorus pesticide pollutants

Ene F Otoh  1 , Michael O Odey  2 , Osinde I Martin  3 , Daniel C Agurokpon  4
Affiliations

In silico engineering of graphitic carbon nitride nanostructures through germanium mono-doping and codoping with transition metals (Ni, Pd, Pt) as sensors for diazinon organophosphorus pesticide pollutants

Ene F Otoh et al. BMC Chem. .

Abstract

The extensive use of pesticides has raised concerns about environmental contamination, which poses potential health risks to humans and aquatic life. Hence, the need for a healthy and friendly ecosystem initiated this study, which was modeled through profound density functional theory (DFT) at the B3LYP-D3(BJ)/def2svp level of theory to gain insights into the electronic characteristics of germanium-doped graphitic carbon nitride (Ge@C3N4) engineered with nickel group transition metals (Ni, Pt, and Pd) as sensors for diazinon (DZN), an organophosphorus pesticide pollutant. To effectively sense diazinon, this research employed a variety of methodologies, beginning with the analysis of electronic properties, intermolecular investigations, adsorption studies, and sensor mechanisms. These detailed assessments revealed insightful results, as clearly indicated by their narrow energy gap and other electronic properties. Noncovalent interactions characterized by van der Waals forces were revealed predominantly by quantum atoms in molecules (QTAIM) and noncovalent interaction (NCI) analyses. Furthermore, the results of the adsorption studies, which measured the strength of the interaction between the pesticide molecules and the nanostructures, revealed favorable results characterized by negative adsorption energies of - 1.613, - 1.613, and - 1.599 eV for DZN_Ge@C3N4, DZN_Ni_Ge@C3N4, and DZN_Pd_Ge@C3N4, respectively. The simulated mechanism through which diazinon is sensed revealed favorable results, as observed by the negative Fermi energy and fraction of electron transfer (∆N), as well as a high dipole moment. This study also revealed that the codoping influenced the behavior of the systems, revealing that DZN_Ni_Ge@C3N4 was the best sensing system because of its strongest adsorption (- 1.613 eV), highest dipole moment (8.348 D), most negative Fermi energy (- 1.300 eV), lowest work function (1.300 eV), and good ∆N (- 1.558) values. This study, therefore, proposes these nanostructures for further in vitro studies seeking to sense diazinon and other pesticides to maintain healthy ecosystems.

Keywords: Adsorption; Density functional theory; Nanomaterial; Nickel; Palladium; Platinum.

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Conflict of interest statement

Declarations. Ethics approval and consent to participate: Not applicable. Consent for publication: Not applicable. Competing interests: The authors declare no competing interests.

Figures

Fig. 1
Fig. 1
Geometry of the investigated systems presented using Chemcraft
Fig. 2
Fig. 2
Isorfaces showing the HOMO–LUMO contributions of the investigated surfaces and their interactions
Fig. 3
Fig. 3
RDG plots showing the prevalence of noncovalent interactions characterized by van der Waals interactions
See this image and copyright information in PMC

References

    1. Boyda J, Hawkey AB, Holloway ZR, Trevisan R, Di Giulio RT, Levin ED. The organophosphate insecticide diazinon and aging: neurobehavioral and mitochondrial effects in zebrafish exposed as embryos or during aging. Neurotoxicol Teratol. 2021;87:107011. 10.1016/j.ntt.2021.107011. - PMC - PubMed
    1. Dar MA, Kaushik G, Villareal Chiu JF. Pollution status and biodegradation of organophosphate pesticides in the environment. In: Singh P, Kumar A, Borthakur A, editors. Abatement of environmental pollutants. Amsterdam: Elsevier; 2020. p. 25–66. 10.1016/B978-0-12-818095-2.00002-3.
    1. Hassaan MA, El Nemr A. Pesticides pollution: classifications, human health impact, extraction and treatment techniques. Egypt J Aquat Res. 2020;46(3):207–20. 10.1016/j.ejar.2020.08.007.
    1. Karimani A, Ramezani N, Afkhami Goli A, Nazem Shirazi MH, Nourani H, Jafari AM. Subchronic neurotoxicity of diazinon in albino mice: impact of oxidative stress, AChE activity, and gene expression disturbances in the cerebral cortex and hippocampus on mood, spatial learning, and memory function. Toxicol Rep. 2021;8:1280–8. 10.1016/j.toxrep.2021.06.017. - PMC - PubMed
    1. Slotkin TA, Seidler FJ. Comparative developmental neurotoxicity of organophosphates in vivo: transcriptional responses of pathways for brain cell development, cell signaling, cytotoxicity and neurotransmitter systems. Brain Res Bull. 2007;72(4):232–74. 10.1016/j.brainresbull.2007.01.005. - PMC - PubMed

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