Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles

K. M. Fair, X. Y. Cui, L. Li, C. C. Shieh, R. K. Zheng, Z. W. Liu, B. Delley, M. J. Ford, S. P. Ringer, and C. Stampfl
Phys. Rev. B 87, 014102 – Published 3 January 2013

Abstract

Structural stability and hydrogen adsorption capacity are two key quantities in evaluating the potential of metal-adatom decorated graphene for hydrogen storage and related devices. We have carried out extensive density functional theory calculations for the adsorption of hydrogen molecules on 12 different adatom (Ag, Au, Ca, Li, Mg, Pd, Pt, Sc, Sr, Ti, Y, and Zr) decorated graphene surfaces where the adatoms are found to be stabilized on double carbon vacancies, thus overcoming the “clustering problem” that occurs for adatoms on pristine graphene. Ca and Sr are predicted to bind the greatest number, namely six, of H2 molecules. We find an interesting correlation between the hydrogen capacity and the change of charge distribution with increasing H2 adsorption, where Ca, Li, Mg, Sc, Ti, Y, Sr, and Zr adatoms are partial electron donors and Ag, Au, Pd, and Pt are partial electron acceptors. The “18-electron rule” for predicting maximum hydrogen capacity is found not to be a reliable indicator for these systems.

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  • Received 3 September 2012

DOI:https://doi.org/10.1103/PhysRevB.87.014102

©2013 American Physical Society

Authors & Affiliations

K. M. Fair1,2, X. Y. Cui3,4,*, L. Li1, C. C. Shieh1, R. K. Zheng1,3, Z. W. Liu3,5, B. Delley6, M. J. Ford2, S. P. Ringer3,4, and C. Stampfl1,7

  • 1School of Physics, The University of Sydney, Sydney, 2006 NSW, Australia
  • 2School of Physics & Advanced Materials, University of Technology, Sydney, NSW 2007, Australia
  • 3Australian Center for Microscopy & Microanalysis, The University of Sydney, Sydney, 2006 NSW, Australia
  • 4School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006, Australia
  • 5School of Chemical and Biomolecular Engineering, The University of Sydney, NSW 2006, Australia
  • 6Paul Scherrer Institut WHGA/123 CH-5232 Villigen PSI, Switzerland
  • 7Department of Materials Science & Engineering, Yonsei University, Seoul 120-749, Korea

  • *Corresponding author: carl.cui@sydney.edu.au

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Vol. 87, Iss. 1 — 1 January 2013

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