Physics – Condensed Matter – Materials Science
Scientific paper
2005-11-30
Physics
Condensed Matter
Materials Science
14 pages 9 figs, Accepted J. Phys: Condens
Scientific paper
10.1088/0953-8984/18/34/013
We have performed ab initio electronic structure calculations of C and S adsorption on two vicinal surfaces of Pd with different terrace geometry and width. We find both adsorbates to induce a significant perturbation of the surface electronic and geometric structure of Pd(533) and Pd(320). In particular C adsorbed at the bridge site at the edge of a Pd chain in Pd(320) is found to penetrate the surface to form a sub-surface structure. The adsorption energies show almost linear dependence on the number of adsorbate-metal bonds, and lie in the ranges of 5.31eV to 8.58eV for C and 2.89eV to 5.40eV for S. A strong hybridization between adsorbate and surface electronic states causes a large splitting of the bands leading to a drastic decrease in the local densities of electronic states at the Fermi-level for Pd surface atoms neighboring the adsorbate which may poison catalytic activity of the surface. Comparison of the results for Pd(533) with those obtained earlier for Pd(211) suggests the local character of the impact of the adsorbate on the geometric and electronic structures of Pd surfaces.
Mehmood Faisal
Rahman Talat S.
Stolbov Sergey
No associations
LandOfFree
C and S induces changes in the electronic and geometric structure of Pd(533) and Pd(320) does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with C and S induces changes in the electronic and geometric structure of Pd(533) and Pd(320), we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and C and S induces changes in the electronic and geometric structure of Pd(533) and Pd(320) will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-430873