In this paper, using the plane waves ultrasoft pseudopotential method which base on the first principles of DFT, we have studied the effect of C, Si, Ge, Sn and Pb alloying on the electronic structure and dehydrogenation properties of VH₂. The calculated results show that the generation heating of V-C, V-Si, V-Ge, V-Sn and V-Pb alloy are lower than those of pure VH₂ alloy, and the electron density of E_f fermi level increases, exhibiting that the structural stability become weaken thus the hydrogen desorption property of VH₂ can be improved. Moreover, the computed results of Mulliken populations and electron density of V-H bond also demonstrate that the interaction between V and H atom decrease, also exhibiting that the hydrogen desorption property of VH₂ improve. At the same time, the calculated results find that the Mulliken population of V-s orbital increase whereas those of V-d orbital decrease, related to enhanced dehydrogenation property alloyed by C, Si, Ge, Sn and Pb.

Key words: element-doped, electronic structure, dehydrogenation property, first-principle calculation