Selective adsorption mechanisms of typical SF₆ decomposition products on Fe-doped graphene
The adsorption behavior of sulfur hexafluoride (SF6) decomposition products on pristine and Fe-doped graphene surfaces was systematically investigated using first-principles density functional theory (DFT) calculations. Structural configurations, thermodynamic parameters, were comprehensively analyz...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-07-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625004564 |
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| Summary: | The adsorption behavior of sulfur hexafluoride (SF6) decomposition products on pristine and Fe-doped graphene surfaces was systematically investigated using first-principles density functional theory (DFT) calculations. Structural configurations, thermodynamic parameters, were comprehensively analyzed for Fe–graphene complexes interacting with SO2, H2S, SOF2, and SO2F2 molecules. The results indicate that Fe-doped graphene exhibits the strongest affinity toward SO2F2, with a binding energy exceeding −0.8 eV and pronounced charge transfer between the adsorbate and substrate. Desorption energy analysis at various temperatures shows that the Fe–graphene/SO2F2 complex achieves optimal adsorption stability near 298 K. Additionally, frontier molecular orbital (FMO) analysis reveals significant conductivity enhancement upon adsorption of SOF2 and SO2F2, indicating their potential utility in gas adsorption applications. These theoretical insights highlight the selectivity and sensitivity of transition metal-doped graphene nanomaterials for multi-component SF6 decomposition gas detection. |
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| ISSN: | 2211-7156 |