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A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces.

Copper has many applications, particularly in electro-catalysis, where the oxidation state of the copper electrode plays a significant role in the selectivity towards products. Although copper-based materials have clear potential as catalysts in the reduction of CO2 and conversion to products, fundamental understanding of CO2 adsorption and activation on different copper oxide surfaces is still limited. We have used DFT+U methodology to study the surface reconstruction of the three most exposed (111), (110), and (001) surfaces of Cu2O with different possible terminations. Considering several adsorbate geometries, we have investigated CO2 adsorption on five different possible terminations and proposed eight different configurations in which CO2 binds with the surface. Similar to earlier findings, CO2 binds weakly with the most stable Cu2O(111):O surface showing no molecular activation, whereas a number of other surfaces, which can appear in the Cu2O particles morphology, show stronger binding as well as activation of the CO2 molecule. Different CO2 coverages were studied and a detailed structural and electronic charge analysis is presented. The activation of the CO2 molecule is characterized by structural transformations and charge transfer between the surface and the CO2 molecule, which is further confirmed by considerable red shifts in the vibrational frequencies.