Adsorption of CO on cluster models of platinum (111): A four-component relativistic density-functional approach
- 20 November 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 64 (23) , 235411
- https://doi.org/10.1103/physrevb.64.235411
Abstract
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a platinum (111) surface. A four-component relativistic density-functional method was applied to account for a proper description of the strong relativistic effects. A limited number of atoms in the framework of a cluster approach is used to describe the surface. Different adsorption sites are investigated. We found that CO is preferably adsorbed at the top position.Keywords
All Related Versions
This publication has 56 references indexed in Scilit:
- Generalized van der Waals density functional theory for nonuniform polymersThe Journal of Chemical Physics, 2000
- Simulation and density functional study of a simple membrane separating two restricted primitive model electrolytesThe Journal of Chemical Physics, 1999
- Density functional theory of molecular structure for thin diblock copolymer films on chemically heterogeneous surfacesThe Journal of Chemical Physics, 1999
- Surface studies of supported model catalystsSurface Science Reports, 1998
- Is CO chemisorbed on Pt anomalous compared with Ni and Pd? An example of surface chemistry dominated by relativistic effectsSurface Science, 1997
- CO chemisorption on Nin, Pdn and Ptn clustersInternational Journal of Mass Spectrometry and Ion Processes, 1996
- Molecular dynamics in lipid bilayers. Anisotropic diffusion in an odd restoring potentialBiophysical Journal, 1993
- Chemisorption of CO on the Pt(111) surfaceSurface Science, 1977
- Orientation of CO on Pt(111) and Ni(111) Surfaces from Angle-Resolved PhotoemissionPhysical Review Letters, 1976
- Molecular Orbital View of Chemisorbed Carbon MonoxideThe Journal of Physical Chemistry, 1964