Adsorbate Reorganization at Steps: NO on Pd(211)
- 1 December 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 79 (22) , 4441-4444
- https://doi.org/10.1103/physrevlett.79.4441
Abstract
The interaction of nitric oxide, NO, with the stepped Pd(211) surface is studied using density functional theory slab calculations. Calculated chemisorption energies and geometries reveal that surface sites are not populated in a sequential manner as the NO coverage is increased. This comes about through mutual NO interactions that reorganize the adsorbates during the adsorption. The finding of nonsequential site population allows a reinterpretation of existing experimental data.Keywords
This publication has 11 references indexed in Scilit:
- O Binding Sites on Stepped Pt(111) SurfacesPhysical Review Letters, 1996
- Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setComputational Materials Science, 1996
- Magnetic consequences of NO chemisorption on (100) metal surfacesPhysical Review B, 1996
- Surface chemistry at metallic step defect sitesJournal of Vacuum Science & Technology A, 1995
- NO adsorption and thermal behavior on Pd surfaces. A detailed comparative studySurface Science, 1994
- Unusual Adsorption Site Occupation Sequence: NO Adsorption on Stepped Pd(112)Journal of the American Chemical Society, 1994
- Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlationPhysical Review B, 1992
- Efficient pseudopotentials for plane-wave calculationsPhysical Review B, 1991
- An infrared study of the adsorption of CO on a stepped platinum surfaceSurface Science, 1985
- Carbon monoxide adsorption on the kinked Pt(321) surfaceSurface Science, 1981