Journal of the Iranian Chemical Society

, Volume 5, Issue 3, pp 425–429 | Cite as

Study of hydrogen adsorption on FeTi using molecular dynamics simulations



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.


FeTi Molecular dynamics simulation Adsorption Isotherm 


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Copyright information

© Iranian Chemical Society 2008

Authors and Affiliations

  1. 1.Center of Environmental and Energy Researches (CEERS)Islamic Azad University, Science and Research BranchTehranIran
  2. 2.Department of ChemistryK. N. Toosi University of TechnologyTehranIran
  3. 3.Computational Physical Sciences Research Laboratory, Department of Nano-ScienceInstitute for Studies in Theoretical Physics and Mathematics (IPM)TehranIran

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