Studies based on density functional theory of CO<sub>2</sub> molecule adsorption on graphene and graphene oxide structures
ORAL
Abstract
In recent years, greenhouse gases (GHG) in the atmosphere have been reported at critic levels, with carbon dioxide (CO2) being one of the main GHGs. This work presents the study of CO2 adsorption employing graphene (C100H26) and graphene oxide (GO) structures, at 9% of oxide coverage, via DFT and GGA functional PBE, obtaining the NCI and MEPs which were studied. It was found that a possible physisorption mechanism was exhibit by graphene and GO structures. The results obtained suggest that GO is a promising material for carbon capture and the future development of a new clean technology.
*Acknowledgements. This work was funded in part by Universidad del Quindío, MinCiencias project SGR BPIN: 2000001006000 with internal code 1112 and MinCiencias scholarship 933 "Convocatoria formación en doctorados nacionales con enfoque territorial, étnico y de género en el marco de la Política Orientada por Misiones".
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Publication: 1. Arango Hoyos, B.E., Osorio, H.F., Valencia Gómez, E.K. et al. Exploring the capture and desorption of CO2 on graphene oxide foams supported by computational calculations. Sci Rep 13, 14476 (2023). https://doi.org/10.1038/s41598-023-41683-4
Presenters
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Erica Valencia Gomez
- Interdisciplinary Institute of Sciences, Doctoral program in Sciences, Universidad del Quindío, Armenia, Colombia.