Molecular simulation of the paracetamol drug interaction with Pt-decorated BC₃ graphene-like nanosheet

Despite the important role of paracetamol (PC) in treating cough, fever, and pain, it may cause some serious side effects. Thus, its determination in biological samples is of great importance. Here, by employing density functional theory, the potential application of a pristine and a Pt-decorated BC₃ nanosheet (Pt@BC₃N) was studied in the detection of this drug. The PC molecule had a weak interaction with the pristine BC₃N and the adsorption energy (E_ad) was –9.3 kcal/mol. The sensing response of BC₃N to PC was very small (∼9.7 at 298 K). A Pt atom preferentially tends to be adsorbed onto a B₂C₄ ring of BC₃N with E_ad of –52.3 kcal/mol. After Pt-decoration, PC had an interaction with the Pt atom, forming an η⁶-Pt half-sandwich structure with E_ad of −35.1 kcal/mol, which indicates a strong chemisorption process. The sensing response of BC₃N was amplified to 341.6 after Pt-decoration to a large extent because of a great charge transfer from PC to BC₃N. A short recovery time of 2.09 s was obtained for the desorption of PC from the Pt@BC₃N surface. The water solvent decreases E_ad of PC and the sensing response of the Pt@BC₃N to −28.3 kcal/mol and 270.3, respectively.