Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots

Agwamba, C. Ernest and Udoikono, D. Akaninyene and Louis, Hitler and Mathias, E. Gideon and Benjamin, Innocent and Ikenyirimba, J. Onyinye and Etiese, Daniel and Ahuekwe, Eze Frank and Manicum, Amanda-Lee E. (2023) Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots. Chemical Physics Impact, 6.

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Abstract

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

Item Type:	Article
Uncontrolled Keywords:	Coronene QD Quantum dot Adsorption Sensors DFT
Subjects:	Q Science > QH Natural history > QH301 Biology Q Science > QR Microbiology
Divisions:	Faculty of Medicine, Health and Life Sciences > School of Biological Sciences
Depositing User:	ORIGBOEYEGHA
Date Deposited:	15 Jul 2024 13:36
Last Modified:	15 Jul 2024 13:36
URI:	http://eprints.covenantuniversity.edu.ng/id/eprint/18193

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