CO₂ Adsorption on Cu₂O(111): A DFT+U and DFT-D Study

Adsorption of CO2 on the Cu2O(111) surface is investigated using density functional theory + U with and without dispersion corrections. A number of adsorbate geometries are considered on four different surface terminations that include the bulk-terminated surface and surfaces with oxygen and/or copper vacancies. CO2 is found to adsorb most strongly as a tilted linear molecule coordinated to an unsaturated surface cation. Surface vacancies allow...