An hydrogen adsorption study on graphene-based surfaces consisting of nitrogen-doped graphene and core–shell type catalysts of initially Pd13 , Pt13 , PdPt12 and PtPd12 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.

An hydrogen adsorption study on graphene-based surfaces with core–shell type catalysts
    Abstract
    1 Introduction
    2 Computational methods
    3 Results and discussions
        3.1 Structural parameters
        3.2 Charge transfer
            3.2.1 Systems without hydrogen dissociation
            3.2.2 Systems that manifest hydrogen dissociation
        3.3 Adsorption energies
        3.4 Magnetic properties
        3.5 Electronic properties
    4 Conclusions
    Anchor 14
    References

• Emmanuel Vallejo(Escuela Superior de Apan, Universidad Autónoma del Estado de Hidalgo, Carretera Apan‑Calpulalpan Km. 8, Col. Chimalpa, 43920 Apan, Hidalgo, Mexico)