Alkali metal decorated BC3 monolayer as sensing material for warfare agents

Abstract

This study investigates the adsorption properties and electronic characteristics of pristine and alkali metal (Li, Na, K)-decorated BC3 monolayers for the detection of toxic warfare agents, crucial for environmental protection and human health. Physisorption is observed for H2CO, COCl2, and CSCl2 on the BC3 monolayer, with adsorption energies of −8.06, −8.63, and −9.56 kcal/mol, respectively. Alkali metal decoration induces chemisorption, significantly enhancing adsorption energies (e.g., H2CO on KBC3 with −20.85 kcal/mol). LiBC3 and KBC3 exhibit high sensitivity to CSCl2 and COCl2, respectively, with short recovery times (4.59 and 2.72 sec). The reduced work function (ɸ) (4.34) of CSCl2@LiBC3 compared to pristine BC3 (4.98) confirms the heightened sensitivity of LiBC3 to CSCl2. Therefore, Li and K-decorated BC3 monolayers emerge as promising candidates for CSCl2 and COCl2 sensors, offering strong adsorption, high sensitivity, and rapid recovery times.

Publication DOI: https://doi.org/10.1016/j.comptc.2024.114531
Divisions: College of Engineering & Physical Sciences > School of Computer Science and Digital Technologies > Applied Mathematics & Data Science
College of Engineering & Physical Sciences > Engineering for Health
College of Engineering & Physical Sciences > School of Computer Science and Digital Technologies
College of Engineering & Physical Sciences > Systems analytics research institute (SARI)
College of Engineering & Physical Sciences
Funding Information: The authors extend their appreciation to the Researchers Supporting Project number (RSPD2024R994), King Saud University, Riyadh, Saudi Arabia
Additional Information: Copyright © 2024 Elsevier B.V. This accepted manuscript version is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License [https://creativecommons.org/licenses/by-nc-nd/4.0/].
Uncontrolled Keywords: Biochemistry,Condensed Matter Physics,Physical and Theoretical Chemistry
Publication ISSN: 2210-271X
Data Access Statement: Data will be made available on request.
Last Modified: 07 Oct 2024 07:57
Date Deposited: 17 May 2024 14:07
Full Text Link:
Related URLs: https://www.sci ... 0707?via%3Dihub (Publisher URL)
http://www.scop ... tnerID=8YFLogxK (Scopus URL)
PURE Output Type: Article
Published Date: 2024-04
Published Online Date: 2024-02-28
Accepted Date: 2024-02-26
Authors: Munsif, Sajida
Ayub, Khurshid
Nur-e-Alam, Mohammad
Nerukh, Dmitry (ORCID Profile 0000-0001-9005-9919)
Ul-Haq, Zaheer

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Version: Accepted Version

Access Restriction: Restricted to Repository staff only until 28 February 2025.

License: Creative Commons Attribution Non-commercial No Derivatives


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