Xuezhi Ke et al 2004 J. Phys.: Condens. Matter 16 6267 doi:10.1088/0953-8984/16/34/024
Xuezhi Ke1, Gert Jan Kramer1 and Ole Martin Løvvik2
Show affiliationsThe influence of the electronic structure and the lattice constant on hydrogen absorption in bulk Pd3M1 (M = Cd, Ag, Au, Pd, Cu, Ni, Pt, Pb, Sn, Fe, Rh, Ru) has been studied by density-functional calculations. We have assumed face-centred cubic structure for all the alloys, and hydrogen has been placed in the octahedral site surrounded by six Pd atoms. We have calculated the absorption energy of hydrogen in the alloys, and found that the influence of the electronic structure is much more important than that of the lattice constant. The results demonstrate that Miedema's empirical rule is also satisfied in this system, i.e., the higher the binding energy of the host alloy, the less stable the hydride. We have also calculated the detailed electronic structures of the alloys and their hydrides. We found that more stable hydrogen absorption is correlated with the hydrogen 1s electrons, palladium s electrons, palladium s-like electrons and the palladium d electrons moving higher in energy towards the Fermi level. The two latter relations have previously been described for bulk systems and surfaces respectively, while this study is apparently the first to point out the correlation between the position of the hydrogen band and the stability of the hydride, i.e., the deeper the hydrogen band, the less stable the hydride.
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
73.20.At Surface states, band structure, electron density of states
Condensed matter: electrical, magnetic and optical
Issue 34 (1 September 2004)
Received 29 February 2004
Published 16 August 2004
Xuezhi Ke et al 2004 J. Phys.: Condens. Matter 16 6267
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