Adsorption of CO on the oxygen defective LaCoO3 (0 0 1) surface: A first-principles study

• 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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