▎ 摘　　要

In this article, the catalytic effect of the VN4 on graphene has been studied for the decomposition of hydrazine (N2H4) with Density Functional Theory (DFT) calculations using DFT-D3 in the method of Grimme. The adsorb energy, a Bader charge transfer, charge density difference, and partial density of states were examined. Hydrazine decomposition is investigated in two different ways; the N-N bond cleavage for N2H4 -> NH2 +NH2 reaction and the N-H bond cleavage for N2H4 -> N2H3 +H to produce hydrogen production. According to our result, the gauche conformer of hydrazine is the most stable formation on the modified graphene surface. The interaction of hydrazine molecule with the surface is chemical adsorption through adding V impurity. The N-N bond split for V embedded surface has lower activation energy than that of the N-H bond cleavages. It is promising to investigate hydrogen generation from hydrazine on the high-performance graphene-like catalyst.