Carbon Dioxide Uptake by a Polonium-Doped Fullerene: Computational Analyses

The idea of carbon dioxide (CO2) uptake by a polonium-doped fullerene (PoF) was investigated in this work by performing computational analyses of structural and electronic features. To this aim, the singular models of CO2 and PoF (polonium-carbon-19) were optimized, and they participated in interact...

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Veröffentlicht in:Biointerface Research in Applied Chemistry 2023-10, Vol.13 (5), p.421
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Sprache:eng
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Zusammenfassung:The idea of carbon dioxide (CO2) uptake by a polonium-doped fullerene (PoF) was investigated in this work by performing computational analyses of structural and electronic features. To this aim, the singular models of CO2 and PoF (polonium-carbon-19) were optimized, and they participated in interactions to reach the formation of CO2@PoF bimolecular complexes. Accordingly, two models were obtained, C1 and C2, with two and one interaction, respectively. Analyses of adsorption strength indicated higher stability for C1 compared to C2. Further analyses of electronic molecular orbital features revealed a dominant role of PoF for adsorbing the CO2 substance by movement of whole frontier molecular orbitals patterns to the PoF part of the complex. In this regard, the models were also observed to be detectable by variations of such electronic molecular orbitals features. Indeed, energy levels of the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) and these levels' energy distance could help approach the diagnosis. Consequently, the idea of CO2 uptake by PoF was confirmed by the evaluated structural and electronic features of models in singular and bimolecular modes proposing CO2@PoF complexes for further investigations of CO2-based devices.
ISSN:2069-5837
2069-5837
DOI:10.33263/BRIAC135.421