A DFT study on the detection of cathinone drug on the Au-decorated BC3 nanosheet

Abuse of the cathinone (CA) drug has been related to several deaths worldwide. In this paper, the sensing characteristics of the pristine BC3 nanosheet (BC3N) as well as the Au@BC3N are scrutinized towards CA using TPSS, B3LYP, M06-2X, PBEPBE, and B97D density functionals. It is found that the decoration of Au enhances the reactivity of BC3N toward CA to a great extent, and raises the sensing response of BC3N from 0.12 to 415.1. Correspondingly, a short recovery time of approximately 1.01 s is anticipated for the CA desorption from the surface of Au@BC3N. The interaction between CA and the Au@BC3N is slightly strengthened by the water solvent, whereas the sensing response decreases. We deduced that doping BC3N by Au makes it an encouraging sensor for detecting CA.

Automated summary

The study found that the decoration of Au significantly enhances the reactivity and sensing response of BC3N towards CA, making it a promising sensor for detecting CA.