A theoretical study of the influence of dopants on the dehydrogenation properties of VH_2

Using the plane wave ultrasoft pseudopotential method based on the first-principles density functional theory(DFT),the influence on the electronic structure and dehydrogenation properties of VH2 doped with Zr,Cu and Zn has been studied.The results show that the negative heat of formation increases and the valence electron number at the Fermi level EF,N(EF) decreases in the Zr-doped model,indicating the higher stability of VH2 after Zr alloying.On the other hand,the negative heat of formation of VH2 decrease...