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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.

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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

  • Erica Valencia Gomez

    Interdisciplinary Institute of Sciences, Doctoral program in Sciences, Universidad del Quindío, Armenia, Colombia.

Authors

  • Erica Valencia Gomez

    Interdisciplinary Institute of Sciences, Doctoral program in Sciences, Universidad del Quindío, Armenia, Colombia.

  • J. J. Prias-Barragan

    Interdisciplinary Institute of Sciences, Doctoral program in Physical Science and EITP, Universidad del Quindío, Armenia, Colombia, Universidad del Quindio, University of Quindio

  • Jonathan Guerrero-Sanchez

    Centro de Nanociencias y Nanotecnologia (CNyN-UNAM), National Autonomous University of Mexico, Universidad Nacional Autonoma de Mexico UNAM, Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología UNAM (CNyN), Virtual Materials Modeling Laboratory, Center for Nanoscience and Nanotechnology, Universidad Nacional Autónoma de México, Ensenada, Mexico