RSC Advances, Год журнала: 2024, Номер 14(30), С. 21901 - 21914

Опубликована: Янв. 1, 2024

Despite their efficacy in eliminating undesired crops and increasing yield, a range of environmental issues chronic ailments arise when hazardous chemicals are highly concentrated wastewater then deposited into rivers, lakes or the air. Hence, detection these has become cause concern for researchers scientists because they contribute largely to serious health problems. Herein, potential newly tailored nanomaterials 2,4 dichlorophenoxyacetic acid (DCP) humans was examined. The theoretical approach adopted this work is within framework density functional theory (DFT) using DFT/B3LYP-D3/def2SVP computational method. reduction energy gap upon adsorption indicative good adsorbing properties. A chemisorption phenomenon observed DCP-GP/AlN. However, most cases, physisorption occurs. Interestingly, noncovalent nature interactions all indicating that material good. green colour 3D RDG maps implies significant intermolecular interaction. Sensor mechanisms confirmed nanocomposite materials exhibit excellent DCP through greater charge transfer, better sensitivity, conductivity, enhanced capacity. as stable promising detectors pollutants study. studied GP/AlN can be used engineering future sensor devices detecting DCP.

Язык: Английский