Abstract
The density functional theory was used to explore the CO adsorption mechanisms of pure and CaO (100)- and K2CO3 (001) -supported Fe2O3 clusters. The supporting carriers, CaO (100) and K2CO3 (001), had a strong bond with the Fe2O3 cluster and the binding energies were −3.50 eV and −5.54 eV, respectively. The interaction between the Fe2O3 cluster and supporting carriers lengthened the chemical bonds of the cluster. Compared with the pure and K2CO3-supported Fe2O3 clusters, the adsorption performance of the CaO-supported Fe2O3 cluster was improved, and the adsorption energies at the three adsorption sites were greater than 1 eV. The Fe2O3 cluster was activated by CaO and K2CO3, which extended and weakened the bonds, causing the bonds to easily break. Furthermore, CO was adsorbed on the Fe2O3 cluster surface as carbonates. Therefore, the atoms on the Fe2O3 cluster surface required less energy to overcome the potential migration resistance and traveled shorter distances to form new chemical bonds with CO.
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