Abstract: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 VH 2 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 E F , N(E F ) decreases in the Zr-doped model, indicating the higher stability of VH 2 after Zr alloying. On the other hand, the negative heat of formation of V… Show more
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