Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots
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www.sciencedirect.com/science/journal/26670224
Abstract
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Inorganic arsenic compounds are frequently found to occur naturally or as a result of mining in soils, sediments,
and groundwater. Organic arsenic exists mainly in fish, shellfish, and other aquatic life and as a result of this, it
may be contaminated in edible consumables such as rice and poorly purified drinking water. Exposure to this
toxic gas can cause severe lung and skin cancer as well as other related cancer cases. Therefore, the need to
develop more efficient sensing/monitoring devices to signal or detect the presence of excessive accumulation of
this gas in our atmosphere is highly demanding. This study has effectively employed quantum mechanical
approach, utilizing density functional theory (DFT) to investigate the nanosensing efficacy of metal-decorated
coronene quantum dot (QD); (CadecQD, AldecQD, KdecQD, and MgdecQD) surface towards the efficient trapping
of AsH3 gas molecule in an attempt to effectively detect the presence of the gas molecule which would help in
reducing the health risk imposed by the AsH3. The result obtained from the electronic studies reveals that the
engineered molecules interacted more favorably at the gas and water phase than other solvents, owing to their
varying calculated adsorption energies (Eads). It was observed that the decoration of potassium and aluminum
into the QD surface enhanced the adsorption process of AsH3 gas onto KdecQD and AldecQD surfaces with a
comparably moderate level of stability exhibited by the said systems, which is evidently shown by the excellent
energy gap (Eg) of 6.9599 eV and 7.3313 eV respectively for the aforementioned surfaces
Keywords
QH301 Biology, QR Microbiology