Lithium clusters on graphene surface and their ability to adsorb hydrogen molecules |
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Authors: | Marisol Ibarra-Rodríguez Mario Sánchez |
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Affiliation: | 1. Universidad Autónoma de Nuevo León, Facultad de Ciencias Químicas, Ciudad Universitaria, 66451, Nuevo León, Mexico;2. Centro de Investigación en Materiales Avanzados, S.C., Alianza Norte 202, PIIT, Carretera Monterrey-Aeropuerto Km. 10, C. P. 66628, Apodaca, Nuevo León, Mexico |
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Abstract: | This research describes the theoretical study of the adsorption of lithium clusters on graphene and the ability to capture hydrogen molecules. The results of the studied structures showed that the [Li1C54H18]+ system is capable of accepting three hydrogen molecules showing adsorption energies of 0.12 eV. On the other hand, it is important to note that in [LinC54H18] n = 2–6 systems, the lithium atoms that do not interact with the graphene surface, they can adsorb up to four hydrogen molecules. The [Li6C54H18]4H2 system presented a higher adsorption energy value of 0.31 eV. Finally, the Li–H2 interactions were characterized by a NBO analysis, which showed that hydrogen atoms are the donors and lithium atoms are the acceptors. |
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Keywords: | Adsorption Graphene Hydrogen molecules Lithium cluster Density functional theory |
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