Zhukovskii, Yuri F., Alfredsson, Maria, Hermansson, Kersti, Kotomin, Eugene A., Nieminen, RM (1997) Ab initio simulations of CO adsorption on both clean and Ag-predosed corundum(0001) surfaces. In: ECASIA 97: 7TH EUROPEAN CONFERENCE ON APPLICATIONS OF SURFACE AND INTERFACE ANALYSIS. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:115286)
| The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. | |
| Official URL: https://ecasia.org/conference-series/ |
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Abstract
Because its important applications in catalysis, carbon monoxide adsorption on metal oxide surfaces was studied by multiple of methods. Contrary to transition metal surfaces, where CO bonding is strong (1-2 eV), bonding to oxide surfaces is dominated by multipolar electrostatic forces leading to quite weak adsorption (0.1-0.5 eV). We have simulated both clean and Ag-predosed (0001) corundum surface using a slab model within the Hartree-Fock technique as implemented in CRYSTAL computer code.
| Item Type: | Conference proceeding |
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| Subjects: | Q Science > QD Chemistry > QD473 Physical properties in relation to structure |
| Institutional Unit: | Schools > School of Natural Sciences > Chemistry and Forensic Science |
| Former Institutional Unit: |
There are no former institutional units.
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| Depositing User: | Maria Alfredsson |
| Date Deposited: | 16 May 2026 22:10 UTC |
| Last Modified: | 16 May 2026 22:10 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/115286 (The current URI for this page, for reference purposes) |
University of Kent Author Information
Alfredsson, Maria.
| Creator's ORCID: |
 https://orcid.org/0000-0002-2843-1641
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