| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1560064 | Computational Materials Science | 2016 | 4 Pages |
•The most stable configuration is defect-CO structure.•The oxygen vacancy can increase the adsorption energy and electrons transfer.•Oxygen vacancy in the first layer can improve the adsorption effect greatly.•The oxygen defective LaCoO3 (0 0 1) surface has better gas sensing properties to CO molecule.
Adsorption of CO molecule on the oxygen defective LaCoO3 (0 0 1) surface is studied by the first-principles calculation based on the density functional theory. Calculation results reveal that when CO molecule adsorption on the oxygen defective LaCoO3 (0 0 1) surface, the most stable configuration is the defect-CO structure. The adsorption configurations, electrons transferred in the adsorption process, adsorption energy and the Density of States (DOS) are investigated. The oxygen defective LaCoO3 (0 0 1) surface shows better gas sensing properties to CO molecule than the perfect LaCoO3 (0 0 1) surface.
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