Abstract
In this paper, based on density functional theory, use the reliable Cu atom to modify the surface of NiO. The competitive adsorption performance, sensitive characteristics and desorption performance of the Cu-NiO molecular model for CO, CO2 and CF4 gas are studied. The results showed that The stable state of gas molecules has an impact on the adsorption behavior, especially CO2 and CF4. However, Cu-NiO promotes electron exchange for CO adsorption, obtaining higher adsorption energy(Eads=−2.043eV), and exhibits stable desorption characteristics as the temperature gradually increases. This indicates that Cu-NiO has a high sensitivity and selectivity for CO adsorption.
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