J. Iran. Chem. Soc., Vol. 5, No. 3 September 2008, pp.425~429.
Current location: JICS Archive > Vol. 5 > No. 3 > Articles : 9
Study of Hydrogen Adsorption on FeTi Using Molecular Dynamics Simulations
R. Alizadeha and S. Jalilib,*
aIslamic Azad University, Science and Research Branch, Center of
Environmental and Energy Researches (CEERS),
Tehran, Iran
bDepartment of Chemistry, K. N. Toosi University of Technology, P.O.
Box 15875-4416, Tehran, Iran and
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
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.
Keywords: FeTi, Molecular dynamics simulation, Adsorption, Isotherm
