Single-atoms (B, P, S, Si) doping of Pt-coordinated graphitic carbon nitride (Pt@g-C3N4) nanostructured as sensors for Buprofezin (BPF) insecticide: Outlook from computational study

Abstract

As global agriculture seeks to reduce the reliance on conventional insecticides with potentially harmful effects for modern agriculture and insect-pest control practices, we improve the appeal of buprofezin as a safe and sustainable pest control option. Herein, we conducted theoretical investigations to explore the adsorption efficacy, sensibility, and reactivity of heteroatoms (B, N, P, S and Si) doped on a custom-engineered platinum-encapsulated graphitic carbon nitride (Pt@C3N4) as enhanced sensor materials for the adsorption of buprofezin (BPF) insecticide within the framework of density functional theory (DFT) computation at the B3LYP-GD3BJ/def2svp level of theory. Consequently, the notable variations observed in the energy gap of the studied surfaces when interacted with buprofezin accounted for the reactivity, stability, conductivity, work function, and overall adsorption potentials of the sensor material which projects the doped surfaces as a suitable sensor material for sensing buprofezin (BPF). More so, the negative adsorption energies observed for interacting surfaces doped with B, N, P, S and Si suggest the strong propensity to trap buprofezin molecule better as a considerably strong chemisorption was observed especially in the BPF_S_Pt@C3N4 which had highest adsorption of -51.355 kcal/mol. With firm conviction, this research study will be helpful and provide useful knowledge as background research for future study and experimental researchers to uncover the potentials in heteroatom doping of Pt@C3N4 materials for maintaining ecological balance and environmental sensing applications.