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Interaction of Hydrogen with Graphitic Surfaces, Clean and Doped with Metal Clusters

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Handbook of Materials Modeling

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Abstract

Hydrogen is viewed as a possible alternative to the fossil fuels in transportation. The technology of fuel-cell engines is fully developed, and the outstanding remaining problem is the storage of hydrogen in the vehicle. Porous materials, in which hydrogen is adsorbed on the pore walls, and in particular nanoporous carbons, have been investigated as potential onboard containers. Furthermore, metallic nanoparticles embedded in porous carbons catalyze the dissociation of hydrogen in the anode of the fuel cells. For these reasons the interaction of hydrogen with the surfaces of carbon materials is a topic of high technological interest. Computational modeling and the density functional formalism (DFT) are helping in the task of discovering the basic mechanisms of the interaction of hydrogen with clean and doped carbon surfaces. Planar and curved graphene provide good models for the walls of porous carbons. We first review work on the interaction of molecular and atomic hydrogen with graphene and graphene nanoribbons, and next we address the effects due to the presence of metal clusters on the surface because of the evidence of their role in enhancing hydrogen storage.

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Acknowledgments

This work was supported by MINECO of Spain, Grant MAT2014-54378-R.

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Authors and Affiliations

  1. Departamento de Física Teórica, Atómica y Optica, University of Valladolid, Valladolid, Spain

    Julio A. Alonso & María J. López

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  1. Julio A. Alonso
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  2. María J. López
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Correspondence to Julio A. Alonso .

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Editors and Affiliations

  1. Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, USA

    Sidney Yip

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  1. Department of Chemical Engineering, University of Texas Austin, Austin, TX, USA

    James R. Chelikowsky

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Alonso, J.A., López, M.J. (2018). Interaction of Hydrogen with Graphitic Surfaces, Clean and Doped with Metal Clusters. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_32-1

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  • DOI: https://doi.org/10.1007/978-3-319-50257-1_32-1

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  • Print ISBN: 978-3-319-50257-1

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