Add time:08/30/2019         Source:sciencedirect.com

The electronic structures of vanadium hydride, V2H, have been calculated by the DV-Xα molecular orbital method. From a series of calculations, it is found that the subtle lattice distortion is introduced into pure vanadium by hydrogenation and the V2H phase is formed so as to strengthen the metal-hydrogen chemical bond while keeping the metal-metal chemical bond nearly unchanged. Also, it is shown that the stability change of the V2H phase by alloying is understood in terms of the metal-hydrogen chemical bond and its change with alloying elements. In fact, the measured plateau pressure at low hydrogen pressures for the alloyed V2H phase changes in a similar way as does the calculated metal-hydrogen ionic interaction.

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