Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/55795
Title: Molybdenum Carbide MXenes as Efficient Nanosensors toward Selected Chemical Warfare Agents
Contributor(s): Panigrahi, Puspamitra (author); Pal, Yash (author); Kaewmaraya, Thanayut (author); Bae, Hyeonhu (author); Nasiri, Noushin (author); Hussain, Tanveer  (author)orcid 
Publication Date: 2023-05-26
Early Online Version: 2023-05-04
DOI: 10.1021/acsanm.3c00686
Handle Link: https://hdl.handle.net/1959.11/55795
Abstract: 

There has been budding demand for the fast, reliable, inexpensive, non-invasive, sensitive, and compact sensors with low power consumption in various fields, such as defense, chemical sensing, healthcare, and safe environmental monitoring units. Particularly, efficient detection of chemical warfare agents (CWAs) is of great importance for human safety and security. Inspired by this, we explored molybdenum carbide MXenes (Mo2CTx; Tx = O, F, and S) as efficient sensors toward selected CWAs, such as arsine (AsH3), mustard gas (C4H8Cl2S), cyanogen chloride (NCCl), and phosgene (COCl2) both in aqueous and non-aqueous media. Our calculations based on van der Waals-corrected density functional theory (DFT) revealed that the CWAs bind with Mo2CF2, and Mo2CS2 monolayers under strong chemisorption with binding energies in the range of −2.33 to −4.05 eV, whereas Mo2CO2 resulted in comparatively weak bindings of −0.29 to −0.58 eV. We further reported the variations in the electronic properties, electrostatic potentials, and work functions of Mo2CTx upon the adsorption of CWAs, which authenticated an efficient sensing mechanism toward CWA detection. Statistical thermodynamic analysis was applied to explore the sensing properties of Mo2CTx at various temperatures and pressures. These findings will pave the way to an innovative class of low-cost reusable sensors for the sensitive and selective detection of highly toxic CWAs in air as well as in aqueous media.

Publication Type: Journal Article
Source of Publication: ACS Applied Nano Materials, 6(10), p. 8404-8415
Publisher: American Chemical Society
Place of Publication: United States of America
ISSN: 2574-0970
Fields of Research (FoR) 2020: 340799 Theoretical and computational chemistry not elsewhere classified
340701 Computational chemistry
Socio-Economic Objective (SEO) 2020: 140199 Defence not elsewhere classified
180101 Air quality
Peer Reviewed: Yes
HERDC Category Description: C1 Refereed Article in a Scholarly Journal
Appears in Collections:Journal Article
School of Science and Technology

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