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How carbon monoxide adsorbs in different sites
A Föhlisch1, M Nyberg, J Hasselström
1Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala, Sweden.
Physical Review Letters
|October 6, 2000
Summary
Investigating carbon monoxide (CO) adsorption on metal surfaces reveals that pi bonding and sigma repulsion effects influence electronic structure. These forces balance, resulting in similar adsorption energies across different sites despite electronic variations.
Area of Science:
- Surface science
- Materials science
- Physical chemistry
Background:
- Understanding adsorbate electronic and geometric structure is key to surface phenomena.
- Carbon monoxide (CO) adsorption is a model system for studying surface interactions.
Purpose of the Study:
- To investigate the interplay between electronic and geometric structure during CO adsorption.
- To detail the factors governing CO adsorption energies on different metal sites.
Main Methods:
- Utilized X-ray emission spectroscopy for detailed surface analysis.
- Employed ab initio cluster calculations to model adsorption behavior.
Main Results:
- Established that pi bonding and sigma repulsion increase with coordinated metal atoms.
- Demonstrated that these bonding contributions partially offset each other.
- Observed minimal differences in adsorption energies across various sites.
Conclusions:
- Electronic structure variations in CO adsorption sites do not significantly alter adsorption energies.
- The balance between pi bonding and sigma repulsion dictates adsorption behavior.
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