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CO2 Adsorption On Cu2O(111): A DFT+U And DFT-D Study

Leah Isseroff Bendavid, E. Carter
Published 2013 · Chemistry

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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 for bent adsorbate configurations to be accessed but they are all less stable than the linear adsorbate. Bader analysis confirms that adsorption of bent CO2 is accompanied by charge transfer from the surface to the molecule, whereas minimal charge transfer occurs in linear physisorption. We show that surface oxygen vacancies have a small impact on adsorption free energies, while surface copper vacancies result in a significant reduction of CO2 adsorption. Including dispersion corrections increases the stability of adsorbed CO2, but adsorption is mostly endoergic at...
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