First-principles study of influence of dopants Fe on the dehydrogenation properties of VH2
掺杂Fe对VH_2解氢性能影响的第一性原理研究

In this paper, the influence of doping Fe on the electronic structure and the dehydrogenation property of VH2 is investigated by using the plane wave ultrasofi pseudopotential method which is base on the first principles of density functional theory (DFT). The calculated results are as follows: (1)the unit cell volume, the cell parameter, and the alloy formation heat of VH2 gradually decrease with the increase of Fe; (2) the fermi level electron density increases by dopping Fe; (3)the population the and electron density of V-H bond both decrease with doped Fe. These results indicate that the stability is declined and the interaction between V and H atom is weakened by adding Fe into the VH2 system. So it comes to the conclusion that the hydrogen desorption property of VH2 can be improved by adding Fe.