On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components
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, SO2F2, and SF6 on GQDs that were functionalized with –CH3, –COCH3, and –NH2. We used density functi...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-04-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844023025951 |
| _version_ | 1797836924588654592 |
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| author | Vaishali Roondhe Basant Roondhe Sumit Saxena Rajeev Ahuja Alok Shukla |
| author_facet | Vaishali Roondhe Basant Roondhe Sumit Saxena Rajeev Ahuja Alok Shukla |
| author_sort | Vaishali Roondhe |
| collection | DOAJ |
| description | 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, 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. |
| first_indexed | 2024-04-09T15:17:47Z |
| format | Article |
| id | doaj.art-fb8dae4644864005b4d4a8530e687e12 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-09T15:17:47Z |
| publishDate | 2023-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-fb8dae4644864005b4d4a8530e687e122023-04-29T14:56:32ZengElsevierHeliyon2405-84402023-04-0194e15388On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride componentsVaishali Roondhe0Basant Roondhe1Sumit Saxena2Rajeev Ahuja3Alok Shukla4Department of Physics, Indian Institute of Technology Bombay, Mumbai 400076, Maharashtra, India; Corresponding author.Department of Metallurgical Engineering and Materials Science, Indian Institute of Technology Bombay, Mumbai 400076, Maharashtra, IndiaDepartment of Metallurgical Engineering and Materials Science, Indian Institute of Technology Bombay, Mumbai 400076, Maharashtra, IndiaMaterials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 75120, Sweden; Department of Physics, Indian Institute of Technology Ropar, 140001, Punjab, India; Corresponding author. Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 75120, Sweden.Department of Physics, Indian Institute of Technology Bombay, Mumbai 400076, Maharashtra, India; Corresponding author.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, 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.http://www.sciencedirect.com/science/article/pii/S2405844023025951Graphene quantum dotSulfur hexafluorideDensity functional theoryChemical functionalizationElectronic properties |
| spellingShingle | Vaishali Roondhe Basant Roondhe Sumit Saxena Rajeev Ahuja Alok Shukla On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components Heliyon Graphene quantum dot Sulfur hexafluoride Density functional theory Chemical functionalization Electronic properties |
| title | On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components |
| title_full | On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components |
| title_fullStr | On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components |
| title_full_unstemmed | On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components |
| title_short | On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components |
| title_sort | on using non kekule triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components |
| topic | Graphene quantum dot Sulfur hexafluoride Density functional theory Chemical functionalization Electronic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2405844023025951 |
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