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An hydrogen adsorption study on graphene-based surfaces with core–shell type catalysts

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Abstract

An hydrogen adsorption study on graphene-based surfaces consisting of nitrogen-doped graphene and core–shell type catalysts of initially Pd\(_{13}\), Pt\(_{13}\), PdPt\(_{12}\) and PtPd\(_{12}\) core–shells, is presented in this work. Density functional theory results indicate correlation between charge transfer and structural properties, hydrogen adsorption energies, magnetic behavior and electronic properties. Reduction of hydrogen, together with higher values of charge transfer was observed for high hydrogen dissociation, compared to the case of non-hydrogen dissociation. In some cases, these values may be almost an order of magnitude larger than that of non-hydrogen dissociation. Hydrogen dissociation is also related to oxidation of the surface and correlates with a non-core shell-type structure, high adsorption energies and low magnetic moments, in general. Besides, core shell-type structure dramatically changes the magnetic and electronic properties of charge transfer. The results obtained in this work may provide important information for storing hydrogen.

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  1. Escuela Superior de Apan, Universidad Autónoma del Estado de Hidalgo, Carretera Apan-Calpulalpan Km. 8, Col. Chimalpa, 43920, Apan, Hidalgo, Mexico

    Emmanuel Vallejo

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Vallejo, E. An hydrogen adsorption study on graphene-based surfaces with core–shell type catalysts. Carbon Lett. 33, 823–832 (2023). https://doi.org/10.1007/s42823-023-00463-w

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