ABSTRACT
Despite their efficacy in eliminating undesired crops and increasing yield, a range of environmental issues and chronic ailments arise when hazardous chemicals are highly concentrated in wastewater and then deposited into rivers, lakes or the air. Hence, the detection of these chemicals has become a cause of concern for researchers and scientists because they contribute largely to serious health problems. Herein, the potential of newly tailored nanomaterials for the detection of 2,4 dichlorophenoxyacetic acid (DCP) in humans was examined. The theoretical approach adopted in this work is within the framework of density functional theory (DFT) using the DFT/B3LYP-D3/def2SVP computational method. The reduction in the energy gap upon adsorption is indicative of good adsorbing properties. A chemisorption phenomenon was observed for DCP-GP/AlN. However, in most cases, physisorption occurs. Interestingly, the noncovalent nature of the interactions was observed in all the cases, indicating that the material was good. The green colour of the 3D RDG maps implies a significant intermolecular interaction. Sensor mechanisms confirmed that the nanocomposite materials exhibit excellent detection potential for DCP through greater charge transfer, better sensitivity, conductivity, and enhanced adsorption capacity. The potential of nanocomposite materials as stable and promising detectors for DCP pollutants was confirmed in this study. Hence, the studied GP/AlN nanocomposite material can be used in the engineering of future sensor devices for detecting DCP.
ABSTRACT
CONTEXT: The intricate challenges posed by SO2 gas underscore the imperative for meticulous monitoring and detection due to its adverse effects on health, the environment, and equipment integrity. Hence, this research endeavors to delve deeply into the intricate realm of transition-metals functionalized sulfur-doped porphyrins (S@PPR) surfaces through a comprehensive computational study. The electronic properties revealed that upon adsorption, Ir_S@PPR surface reflects the least energy gap of 0.109 eV at the O-site of adsorptions, indicating an increase in electrical conductivity which is a better adsorption trait. Owing to the negative adsorption energy observed, the adsorption behavior is described as chemisorption, with the greatest adsorption energy of - 10.306 eV for Ir_S@PPR surface at the S-site of adsorption. Based on the mechanistic attributes, iridium-functionalized S@PPR surface is a promising detecting material towards the sensing of SO2 gas. This report will provide useful insight for experimental researchers in selecting and engineering materials to be used as detectors for SO2 gas pollutant. METHOD: All theoretical investigations were carried out using density functional theory (DFT), calculated at PW6B95-D3/GenECP/Def2svp/LanL2DZ computational method.
