Trapping and oxidation of CO at surface step sites of MgO
- 15 October 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 36 (11) , 6145-6148
- https://doi.org/10.1103/physrevb.36.6145
Abstract
The interaction between a defect cluster of (MgO and a CO molecule is studied by using the ab initio molecular-orbital method. The calculated energetics demonstrate that the attacking CO can be trapped stably in irregularities such as steps, taking the intermediate form of species. It is proposed that CO oxidation is caused when a low-coordination oxygen ion is removed from the step sites.
Keywords
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