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


Cao Y. Farouk N. Issakhov A. Anqi A.E. Derakhshandeh M.
October 2021Elsevier B.V.

Physica E: Low-Dimensional Systems and Nanostructures
2021#134

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.

BCN nanostructures , Drug , Sensor , Solvent

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School of Mechatronic Engineering, Xian Technological University, Xian, 710021, China
Mechanical Engineering Department, College of Engineering, Prince Sattam Bin Abdulaziz University, Alkharj, 16273, Saudi Arabia
Mechanical Engineering Department, Faculty of Engineering, Red Sea University, Port Sudan, Sudan
Department of Mathematical and Computer Modelling, al-Farabi Kazakh National University, Almaty, 050040, Kazakhstan
Department of Mathematics and Cybernetics, Kazakh British Technical University, Almaty, 050000, Kazakhstan
Department of Mechanical Engineering, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia
Department of Chemistry, Faculty of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

School of Mechatronic Engineering
Mechanical Engineering Department
Mechanical Engineering Department
Department of Mathematical and Computer Modelling
Department of Mathematics and Cybernetics
Department of Mechanical Engineering
Department of Chemistry

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