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First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene

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Abstract

Ab initio vdW calculations with the DFT level of theory were used to investigate hydrogen (H2) adsorption on Pt-adsorbed graphene (Pt-graphene). We have explored the most energetically favorable sites for single Pt atom adsorption on the graphene surface. The interaction of H2 with the energetically favorable Pt-graphene system was then investigated. We found that H2 physisorbs on pristine graphene with a binding energy of −0.05 eV, while the binding energy is enhanced to −1.98 eV when H2 binds Pt-adsorbed graphene. We also found that up to four H2 molecules can be adsorbed on the Pt-graphene system with a −0.74 eV/H2 binding energy. The effect of graphene layer stretching on the Pt-graphene capacity/ability for hydrogen adsorption was evaluated. Our results show that the number of H2 molecules adsorbed on the Pt-graphene surface rises to six molecules with a binding energy of approximately −0.29 eV/H2. Our first-principles results reveal that the Young’s modulus was slightly decreased for Pt adsorption on the graphene layer. The first-principles calculated Young’s modulus for the H2-adsorbed Pt-graphene system demonstrates that hydrogen adsorption can dramatically increase the Young’s modulus of such systems. As a result, hydrogen adsorption on the Pt-graphene system might enhance the substrate strength.

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Authors and Affiliations

  1. Department of Mechanical Engineering, Semnan University, Semnan, Iran

    Azadeh Khosravi & Abdolhosein Fereidoon

  2. Department of Mechanical Engineering, Mazandaran University, Babolsar, Mazandaran, Iran

    Morteza Ghorbanzadeh Ahangari

  3. Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran

    Masoud Darvish Ganji & Seyede Negar Emami

Authors
  1. Azadeh Khosravi
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  2. Abdolhosein Fereidoon
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  3. Morteza Ghorbanzadeh Ahangari
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  4. Masoud Darvish Ganji
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  5. Seyede Negar Emami
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Correspondence to Masoud Darvish Ganji.

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Khosravi, A., Fereidoon, A., Ahangari, M.G. et al. First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene. J Mol Model 20, 2230 (2014). https://doi.org/10.1007/s00894-014-2230-8

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  • DOI: https://doi.org/10.1007/s00894-014-2230-8

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