Please use this identifier to cite or link to this item: http://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/4744
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dc.contributor.authorRoondhe, V.-
dc.contributor.authorRoondhe, B.-
dc.contributor.authorSaxena, S.-
dc.contributor.authorAhuja, R.-
dc.contributor.authorShukla, A.-
dc.date.accessioned2024-10-15T05:06:55Z-
dc.date.available2024-10-15T05:06:55Z-
dc.date.issued2024-10-15-
dc.identifier.urihttp://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/4744-
dc.description.abstractThe goal of present study is to explore how the size and functionalization of graphene quantum dots (GQDs) affect their sensing capabilities. Specifically, we investigated the adsorption of SO2, SOF2, SO2F2, and SF6 on GQDs that were functionalized with –CH3, –COCH3, and –NH2. We used density functional theory to analyse the electronic properties of these functionalized GQDs and found that the functionalization significantly altered their electronic properties. For example, the B3LYP H-L gap of pristine triangulene was 3.9eV, while the H-L gap of functionalized triangulene ranged from 2.8 eV to 3.6 eV (using the B3LYP functional). Our results indicate that –NH2 functionalized phenalenyl and triangulene provide strong interaction with SO2, with adsorption energies of −0.429 eV and −0.427 eV, respectively. These adsorption properties exhibit physisorption, leading to high gas sensitivity and superior recovery time. The findings of this study provide new insights into the potential use of GQDs for detecting the decomposed constituents of sulfur hexafluoride, which can be beneficial for assessing the operation status of SF6 insulated devices. Overall, our calculations suggest that functionalized GQDs can be employed in gas insulated systems for partial discharge detection.en_US
dc.language.isoen_USen_US
dc.subjectGraphene quantum doten_US
dc.subjectSulfur hexafluorideen_US
dc.subjectDensity functional theoryen_US
dc.subjectChemical functionalizationen_US
dc.subjectElectronic propertiesen_US
dc.titleOn using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride componentsen_US
dc.typeArticleen_US
Appears in Collections:Year-2023

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