An ab initio surface study of FeTi for hydrogen storage applications

Izanlou, Afshin
In this study, the effect of surface crystallography on hydrogen molecule adsorption properties on FeTi surfaces is presented. Furthermore, the substitutional adsorption of 3d-transition metals on (001), (110) and (111) surfaces of FeTi is studied. Using ab initio pseudopotential methods, the adsorption energies of hydrogen and 3d-transition metals are calculated. In substitutional adsorption of 3d-transition metals, Fe-terminated (111) and Ti-terminated (001) surfaces, are found to express the lowest adsorption energies. The adsorption energy versus adsorbed elements’ curves are very alike for all the surfaces. According to this, going from the left to right of periodic table, the adsorption energies increase first. The maximum energy belongs to Cr, Mn and Fe for all the surfaces. Then a minimum is observed in Co for all the surfaces and after that the energy increases again. Adsorption energies of atomic and molecular hydrogen are calculated on high symmetry sites of surfaces. As a result, top and bridge sites came out to be the most stable positions for molecular and atomic hydrogen adsorption, respectively, for (001) and (111) surfaces in all terminations. In (110) surface; however, 3-fold (Ti-Ti)L-Fe and 3-fold (Ti-Ti)S-Fe hollow sites express the lowest adsorption energies for molecular and atomic hydrogen, respectively. Considering the minimum adsorption energy sites for hydrogen molecule and atom, a path of dissociation of hydrogen molecule on surfaces is represented. After that by fully relaxing the hydrogen molecule on the surface and using CI-NEB method the activation energy for hydrogen dissociation is calculated. So it has been found that on Fe-terminated (111) and FeTi (110) surfaces the dissociation of hydrogen molecule happens without activation energy. Meanwhile, the activation energy for Fe-terminated (001) surface and Ti-terminated (001) surface, is calculated to be 0.178 and 0.190 eV, respectively.
Citation Formats
A. Izanlou, “An ab initio surface study of FeTi for hydrogen storage applications,” M.S. - Master of Science, Middle East Technical University, 2009.