Journal article
Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations: CO on transition metal surfaces
The journal of physical chemistry. B, Vol.110(8), pp.3816-3822
03/02/2006
DOI: 10.1021/jp0548669
PMID: 16494441
Abstract
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies (Mason et al. Phys. Rev. B 2004, 69, 161401R) to calculate the chemisorption energy for CO on a variety of transition metal surfaces for various adsorbate densities and patterns. We identify adsorbate through-space repulsion, bonding competition, and substrate-mediated electron delocalization as key factors determining the preferred chemisorption patterns for different metal surfaces and adsorbate coverages. We discuss how the balance of these interactions, along with the inherent adsorption site preference on each metal surface, can explain the observed CO adsorbate patterns at different coverages.
Details
- Title: Subtitle
- Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations: CO on transition metal surfaces
- Creators
- Sara E Mason - The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USAIlya GrinbergAndrew M Rappe
- Resource Type
- Journal article
- Publication Details
- The journal of physical chemistry. B, Vol.110(8), pp.3816-3822
- DOI
- 10.1021/jp0548669
- PMID
- 16494441
- NLM abbreviation
- J Phys Chem B
- ISSN
- 1520-6106
- eISSN
- 1520-5207
- Publisher
- American Chemical Society
- Language
- English
- Date published
- 03/02/2006
- Academic Unit
- Chemistry
- Record Identifier
- 9984216704302771
Metrics
18 Record Views