Alkali metal decorated BC3 monolayer as sensing material for warfare agents

Sajida Munsif, Khurshid Ayub, Mohammad Nur-e-Alam, Dmitry Nerukh, Zaheer Ul-Haq*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Article number114531
Number of pages11
JournalComputational and Theoretical Chemistry
Early online date28 Feb 2024
Publication statusPublished - Apr 2024

Bibliographical note

Copyright © 2024 Elsevier B.V. This accepted manuscript version is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License [].

Data Access Statement

Data will be made available on request.


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