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Alkali metal decorated BC3 monolayer as sensing material for warfare agents by Munsif, Sajida (author);Ayub, Khurshid (author);Nur-e-Alam, Mohammad (author);Nerukh, Dmitry (author);Ul-Haq, Zaheer (author) is a Chemistry article available to read on EtoBox.
What is Alkali metal decorated BC3 monolayer as sensing material for warfare agents about?
This study investigates the adsorption properties and electronic characteristics of pristine and alkali metal (Li, Na, K)-decorated BC 3 monolayers for the detection of toxic warfare agents, crucial for environmental protection and human health. Physisorption is observed for H 2 CO, COCl 2 , and CSCl 2 on the BC 3 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., H 2 CO on KBC 3 with -20.85 kcal/mol). LiBC 3 and KBC 3 exhibit high sensitivity to CSCl 2 and COCl 2 , respectively, with short recovery times (4.59 and 2.72 sec). The reduced work function (ɸ) (4.34) of CSCl 2 @LiBC 3 compared to pristine BC 3 (4.98) confirms the heightened sensitivity of LiBC 3 to CSCl 2 . Therefore, Li and Kdecorated BC 3 monolayers emerge as promising candidates for CSCl 2 and COCl 2 sensors, offering strong adsorption, high sensitivity, and rapid recovery times.
Who reads Alkali metal decorated BC3 monolayer as sensing material for warfare agents?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Munsif, Sajida (author);Ayub, Khurshid (author);Nur-e-Alam, Mohammad (author);Nerukh, Dmitry (author);Ul-Haq, Zaheer (author)
- Publisher
- Elsevier BV
- Published
- 2024
- Language
- EN
- Field
- Chemistry (Physical Sciences)