Abstract
First principles density functional theory calculations have been performed for the chemisorption of ethylene on the {1 1 1}, {1 0 0} and {1 1 0} surfaces of Pd. On all the three low-index surfaces, the most stable site and geometry for C2H4 is that where the C-C bond axis is parallel to the surface along the bridge site. The calculated binding energies follow the trends: Eads,111 < Eads,100 < Eads,110. The results show that the surface relaxation induces a significant shift in the level of the metal d-band. The calculated adsorption energies are only linearly correlated with the d-band centre of the surface atoms for the unrelaxed structure.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 377-382 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 358 |
| Issue number | 5-6 |
| DOIs | |
| State | Published - Jun 7 2002 |
Bibliographical note
Funding Information:We acknowledge Rich Masel, Jens Nøskov and Bjørk Hammer for stimulating communications. This work is supported in part by NSF Career award (CTS-9702762). Computing resources allocated on Blue Horizon at NPACI and on Origin2000 at NCSA are also gratefully acknowledged.