Ionic liquid/metal salt mixtures at the graphene interface: A density functional theory approach
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Ionic liquid/metal salt mixtures at the graphene interface: A density functional theory approachAutor(es)
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2023Cita bibliográfica
Rivera-Pousa, A., Otero-Mato, J. M., Rodríguez-Fernández, C. D., Zhour, K., Montes-Campos, H., Méndez-Morales, T., & Varela, L. M. (2023). Ionic liquid/metal salt mixtures at the graphene interface: A density functional theory approach. Journal of Molecular Liquids, 392. https://doi.org/10.1016/J.MOLLIQ.2023.123460
Resumo
[Abstract] The interaction of graphene sheets with metal cations is very relevant because of the modifications that are
induced in the electrochemical properties of the 2D material. Ionic liquids are a promising kind of materials with
several applications in electrochemical devices, so understanding how they affect the graphene-metal interaction
is key for their practical implementation. Therefore, we have studied the adsorption of a mixture of an ionic liquid
and a metal salt on a graphene surface by means of first-principles calculations. Several metals were chosen to
analyze the effect they have on the optoelectronic properties of the graphene monolayer and to understand the
trends in their adsorption behavior. We have characterized the ground state configurations in terms of their
binding energies and the distance between the metal atom and the graphene layer. From the analysis of the
charge transfer behavior, calcium and magnesium have been identified as the species that transfer the highest and
the lowest amount of charge, respectively, which is related to their ionization energies. Band structure diagrams
and projected density of states calculations also show that the energy shift of the Dirac cone increases with
the degree of charge transfer. In addition, a stronger interaction of magnesium with the ionic liquid compared
to that of other metal atoms was observed. The analysis of several electromagnetic parameters indicated an
anisotropic behavior for electric fields polarized both perpendicular and parallel to the graphene layer. Our
density functional theory study offers fundamental insights into the adsorption behavior of ionic liquids mixed
with metal ions on monolayer graphene.
Palabras chave
Ionic liquids
Graphene
Metal atoms adsorption
Density functional theory
Optoelectronic properties
Graphene
Metal atoms adsorption
Density functional theory
Optoelectronic properties
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CC BY-NC-ND license (http://creativecommons.org/licenses/bync-nd/4.0/).