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Ionic liquid/metal salt mixtures at the graphene interface: A density functional theory approach
dc.contributor.author | Rodríguez-Fernández, Carlos Damián | |
dc.contributor.author | Rivera-Pousa, Alejandro | |
dc.contributor.author | Otero-Mato, José M. | |
dc.contributor.author | Zhour, Kazem | |
dc.contributor.author | Montes-Campos, Hadrián | |
dc.contributor.author | Méndez-Morales, Trinidad | |
dc.contributor.author | Varela, Luis M. | |
dc.date.accessioned | 2024-06-18T15:41:56Z | |
dc.date.available | 2024-06-18T15:41:56Z | |
dc.date.issued | 2023 | |
dc.identifier.citation | 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 | es_ES |
dc.identifier.uri | http://hdl.handle.net/2183/37098 | |
dc.description.abstract | [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. | es_ES |
dc.description.sponsorship | The financial support of the Spanish Ministry of Science and Innovation (PID2021-126148NA-I00 funded by MCIN/AEI/10.13039/ 501100011033/FEDER, UE) is gratefully acknowledged. Moreover, this work was funded by the Xunta de Galicia (GRC ED431C 2020/10). A. R.-P. and J.M.O.-M. thank the Spanish Ministry of Education for their FPU grants (FPU16/01500 and FPU18/01597). C. D. R. F. thanks the support of Xunta de Galicia through the grant ED481A-2018/032. T. M. M. acknowledges her contract funded by the pilot program of the USC for the recruitment of distinguished research personnel—call 2021 under the agreement between the USC and the Santander Bank for 2021–2024. H.M.C. thanks the USC for his “Convocatoria de Recualificación do Sistema Universitario Español-Margarita Salas” postdoctoral grant under the “Plan de Recuperación Transformación” program funded by the Spanish Ministry of Universities with European Union's NextGenerationEU funds. This work was supported by the Fundação para a Ciência e a Tecnologia (FCT) (funded by national funds through the FCT/MCTES (PIDDAC)) to CIQUP, Faculty of Science, University of Porto (Project UIDB/00081/2020), IMS-Institute of Molecular Sciences (LA/P/0056/2020). Facilities provided by the Galician Supercomputing Centre (CESGA) are also acknowledged. | es_ES |
dc.description.sponsorship | Xunta de Galicia ; ED431C 2020/10 | es_ES |
dc.description.sponsorship | Xunta de Galicia ; ED481A-2018/032 | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-126148NA-I00/ES/SIMULACIONES DE ELECTROLITOS DENSAMENTE IONICOS SOMETIDOS A CONFINAMIENTO MEDIANTE POTENCIALES DE MACHINE LEARNING | es_ES |
dc.relation | info:eu-repo/grantAgreement/MECD/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FPU16%2F01500/ES/ | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/FPU18%2F01597/ES/ | es_ES |
dc.relation.uri | https://doi.org/10.1016/j.molliq.2023.123460 | es_ES |
dc.rights | CC BY-NC-ND license (http://creativecommons.org/licenses/bync-nd/4.0/). | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ | * |
dc.subject | Ionic liquids | es_ES |
dc.subject | Graphene | es_ES |
dc.subject | Metal atoms adsorption | es_ES |
dc.subject | Density functional theory | es_ES |
dc.subject | Optoelectronic properties | es_ES |
dc.title | Ionic liquid/metal salt mixtures at the graphene interface: A density functional theory approach | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.access | info:eu-repo/semantics/openAccess | es_ES |
UDC.journalTitle | Journal of Molecular Liquids | es_ES |
UDC.volume | 392 | es_ES |
UDC.issue | Part 2 | es_ES |
UDC.startPage | Article 123460 | es_ES |
dc.identifier.doi | 10.1016/j.molliq.2023.123460 |