کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1560064 | 1513897 | 2016 | 4 صفحه PDF | دانلود رایگان |
• 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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Journal: Computational Materials Science - Volume 115, 1 April 2016, Pages 154–157