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

Yan Cao; Naeim Farouk; Alibek Issakhov; Ali E. Anqi; Maryam Derakhshandeh

doi:10.1016/j.physe.2021.114931

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

Yan Cao
, Naeim Farouk
, Alibek Issakhov
, Ali E. Anqi
, Maryam Derakhshandeh

Mechanical Engineering

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

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.

Original language	English
Article number	114931
Journal	Physica E: Low-Dimensional Systems and Nanostructures
Volume	134
DOIs	https://doi.org/10.1016/j.physe.2021.114931
State	Published - Oct 2021

Keywords

BCN nanostructures
Drug
Sensor
Solvent

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10.1016/j.physe.2021.114931

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title = "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 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.",

keywords = "BCN nanostructures, Drug, Sensor, Solvent",

author = "Yan Cao and Naeim Farouk and Alibek Issakhov and Anqi, \{Ali E.\} and Maryam Derakhshandeh",

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year = "2021",

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doi = "10.1016/j.physe.2021.114931",

language = "English",

volume = "134",

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T1 - A DFT study on the detection of cathinone drug on the Au-decorated BC3 nanosheet

AU - Cao, Yan

AU - Farouk, Naeim

AU - Issakhov, Alibek

AU - Anqi, Ali E.

AU - Derakhshandeh, Maryam

PY - 2021/10

Y1 - 2021/10

N2 - 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.

AB - 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.

KW - BCN nanostructures

KW - Drug

KW - Sensor

KW - Solvent

UR - https://www.scopus.com/pages/publications/85112743888

U2 - 10.1016/j.physe.2021.114931

DO - 10.1016/j.physe.2021.114931

M3 - Article

AN - SCOPUS:85112743888

SN - 1386-9477

VL - 134

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

M1 - 114931

ER -

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

Abstract

Keywords

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