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

Abstract

Abuse of the cathinone (CA) drug has been related to several deaths worldwide. In this paper, the sensing characteristics of the pristine BC 3 nanosheet (BC 3 N) as well as the Au@BC 3 N 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 BC 3 N toward CA to a great extent, and raises the sensing response of BC 3 N 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@BC 3 N. The interaction between CA and the Au@BC 3 N is slightly strengthened by the water solvent, whereas the sensing response decreases. We deduced that doping BC 3 N by Au makes it an encouraging sensor for detecting CA. • The pristine BC 3 nanosheet (BC 3 N) sensitivity are scrutinized toward cathinone (CA). • The CA interaction with the Au@BC 3 N is strengthened by the water solvent. • Doping BC 3 N by Au makes it an encouraging sensor for detecting CA. • A short recovery time of approximately 1.01 s is anticipated.