On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components. Issue 4 (April 2023)

• Record Type: Journal Article
• Authors: Roondhe, Vaishali; Roondhe, Basant; Saxena, Sumit; Ahuja, Rajeev; Shukla, Alok
• Is Part Of: Heliyon. Volume 9:Issue 4(2023)
• Publication Date: 2023-04
• Subjects: Graphene quantum dot -- Sulfur hexafluoride -- Density functional theory -- Chemical functionalization -- Electronic properties; Research -- Periodicals; Medical sciences -- Periodicals; Natural history -- Periodicals; Social sciences -- Periodicals; Earth sciences -- Periodicals; Physical sciences -- Periodicals; 507.2
• DOI: 10.1016/j.heliyon.2023.e15388
• Languages: English
• ISSNs: 2405-8440

Abstract

Abstract: The 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, SO2 F2, 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.