Hazardous molecules and VOCs sensing properties of Ti functionalized benzene: An ab initio study

Ingale, Nilesh; Tavhare, Priyanka; Chaudhari, Ajay

doi:10.1016/j.sna.2022.113657

Cited by 5 publications

(1 citation statement)

References 64 publications

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“…Various Schottky-contacted dichalcogenides , and non-carboneous bismuthene-type nanosheets are explored widely to detect various toxic gases but least explored toward sensing VOCs. Recently, carboneous 2D heterostructures and Pt-decorated phosphorene sheets were investigated for sensing VOCs using first-principles simulations. − Graphene oxide and MoS 2 were among the first materials studied for gas sensing, and other sulfides and selenides have been used for the fabrication of nanoelectronic devices and gas sensing applications . Additionally, 2D materials composed of a single atomic species, such as phosphorene, germanene, and silicene, have been studied. − …”

Section: Introductionmentioning

confidence: 99%

Molybdenum Carbide MXenes as Efficient Nanosensors toward Selected Chemical Warfare Agents

Panigrahi

Pal

Kaewmaraya

et al. 2023

ACS Appl. Nano Mater.

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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 (Mo2CT x ; T x = 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 Mo2CT x 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 Mo2CT x 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.

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