Quick search Find article
Quick search
Find article

Hydrogen adsorption on the (100) surfaces of rhodium and palladium: the influence of non-local exchange - correlation interactions

A Eichler, J Hafner and G Kresse

Show affiliations


We report ab initio investigations of the adsorption of atomic hydrogen on the (100) surfaces of Rh and Pd in the local-density-functional and generalized-gradient approximations. Our calculations have been performed using a plane-wave basis, using optimized ultrasoft pseudopotentials for describing the electron - ion interactions. Detailed results are reported for the adsorption energies, the stabilities of various adsorption geometries, and the adsorption-induced changes in the surface relaxations and in the work-functions. We find that the adsorption of a monolayer of hydrogen changes the inward relaxation of the top layer of the substrate into an outward relaxation. However, the change of the substrate relaxation has only a very small influence on the adsorption energy and geometry. For both metals the stable adsorption sites are the fourfold hollows. The site preference has its origin in a maximum gain of covalent bonding energy resulting from the overlap of the hydrogen s and the metal orbitals and from a minimal Pauli repulsion. Non-local exchange - correlation corrections have only a small influence on the atomic adsorption process and on the relaxation of the substrate, but influence the adsorption energy through corrections to the binding energy of the hydrogen molecule. Relativistic effects, however, turn out to be quite important.


PACS

68.43.Mn Adsorption kinetics

68.47.De Metallic surfaces

73.30.+y Surface double layers, Schottky barriers, and work functions

68.43.Bc Ab initio calculations of adsorbate structure and reactions

71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons

68.43.Fg Adsorbate structure (binding sites, geometry)

Subjects

Condensed matter: electrical, magnetic and optical

Surfaces, interfaces and thin films

Dates

Issue 41 (7 October 1996)

Received 18 June 1996



Users also read

What's this?
This innovative new feature generates a list of articles 'also read' by other users based on them reading the original article. Article abstracts citations and references are all considered and weighted accordingly. We hope that this will help you find relevant papers for your research.

  1. Calorimetric enthalpies for palladium - hydrogen (deuterium) systems at H(D) contents up to about [H]([D])/[Pd] = 0.86
  2. The influence of electronic structure on hydrogen absorption in palladium alloys
  3. Electrical resistance measurements as a function of composition of palladium - hydrogen(deuterium) systems by a gas phase method

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.