Influence of a Cu-Zirconia Interface Structure on CO2 Adsorption and Activation

We have screened different Cu-ZrO₂ interface structures and analysed the influence of the interface structure on CO₂ binding strength using density functional theory calculations. Our results demonstrate that a Cu nanorod favours one position on both tetragonal and monoclinic ZrO₂ surfaces, where the bottom Cu atoms are placed close the lattice oxygens. CO₂ prefers a bent bidentate configuration at the interface and the molecule is clearly activated being negatively charged. Altogether, our results highlight that CO₂ adsorption and activation depend sensitively on the chemical composition and atomic structure of the interface used in the calculations.