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- W1749004898 abstract "In this paper, the influence of doping Fe on the electronic structure and the dehydrogenation property of VH 2 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 VH 2 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 VH 2 system. So it comes to the conclusion that the hydrogen desorption property of VH 2 can be improved by adding Fe." @default.
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- W1749004898 date "2011-01-01" @default.
- W1749004898 modified "2023-09-27" @default.
- W1749004898 title "First-principles study of influence of dopants Fe on the dehydrogenation properties of VH2" @default.
- W1749004898 doi "https://doi.org/10.7498/aps.60.117105" @default.
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