Quantum Chemical Approach to the Adsorption of Chlorpyrifos and Fenitrothion on the Carbon-Doped Boron Nitride Nanotube Decorated with Tetrapeptide

In the present study, four materials based on boron nitride nanotubes—namely pristine BNNT, C-doped tetrapeptide/BNNT, and tetrapeptide/C-doped BNNT—were examined to evaluate adsorption of organophosphorus pesticides chlorpyrifos fenitrothion. Through a quantum chemical approach molecular electronic structures, impacts C doping tetrapeptide modification nanotubes are clarified. The results reveal that decoration does have potential for differential sensing fenitrothion, but improvement in characteristics is slightly inferior method. Nanosensors, such as BNNT used monitor fenitrothion solution phase, respectively. This chemistry investigation has paved way design devices pesticides.