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Study of hydrogen adsorption on FeTi using molecular dynamics simulations

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Abstract

We have used molecular dynamics simulation to study the adsorption isotherms of molecular hydrogen on FeTi at several temperatures ranging from 60 to 100 K. Adsorption coverage, isosteric heat, and binding energy were calculated at different temperatures and pressures. The results indicated that FeTi can be used as an ideal hydrogen storage material. The surface coverage or total amount of hydrogen adsorbed on FeTi is between 0.28 to 0.35.

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Authors and Affiliations

  1. Center of Environmental and Energy Researches (CEERS), Islamic Azad University, Science and Research Branch, Tehran, Iran

    R. Alizadeh

  2. Department of Chemistry, K. N. Toosi University of Technology, P.O. Box 15875-4416, Tehran, Iran

    S. Jalili

  3. Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran, Iran

    S. Jalili

Authors
  1. R. Alizadeh
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  2. S. Jalili
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Correspondence to S. Jalili.

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Alizadeh, R., Jalili, S. Study of hydrogen adsorption on FeTi using molecular dynamics simulations. JICS 5, 425–429 (2008). https://doi.org/10.1007/BF03245998

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  • DOI: https://doi.org/10.1007/BF03245998

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