Sensing behavior of porous B6N6 boron nitride covalent organic framework toward cathinone drugs: A DFT study

Based on density functional theory at GGA/PBE/DNP computational level, this study proposed a covalent organic framework called B6N6 for using a cathinone drugs (CA) detection sensor. The most stable S1 complex with an adsorption energy of -0.5 eV with percentage changes of work function and band gap -11.09 and -57.39 %, respectively, was introduced as the phi-type and electrochemical sensor. The calculated recovery time of 0.3 ms for desorption of the drugs from the desired B6N6 is in the acceptable range of practical application, so the B6N6 sheet is presented as a promising material for sensing cathinone drugs.

Automated summary

This study proposes a covalent organic framework, B6N6, as a detection sensor for cathinone drugs based on density functional theory calculations. The most stable S1 complex with desired properties for sensing was identified, and the calculated recovery time suggests the potential practical application of B6N6 as a material for sensing cathinone drugs.