Quick search Find article
Quick search
Find article

The influence of electronic structure on hydrogen absorption in palladium alloys

Xuezhi Ke1, Gert Jan Kramer1 and Ole Martin Løvvik2

Show affiliations


The 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.


PACS

68.43.Mn Adsorption kinetics

71.15.Mb Density functional theory, local density approximation, gradient and other corrections

73.20.At Surface states, band structure, electron density of states

61.66.Dk Alloys

Subjects

Condensed matter: electrical, magnetic and optical

Surfaces, interfaces and thin films

Condensed matter: structural, mechanical & thermal

Dates

Issue 34 (1 September 2004)

Received 29 February 2004

Published 16 August 2004



Related review articles

What's this?
View review articles related to this research to gain an insight into the key trends in this subject area. Related review articles are selected based on PACS/MSC codes, and are no more than three years old.

  1. Competing interactions in molecular adsorption: NH3 on Si(001)

View by subject




Export








Please login to access our web services, or create an account if you don't yet have one.

You must have cookies enabled in your web browser to be able to login.

Username
Password

Forgotten your password? Get a new one here.