Influence of a Cu–zirconia interface structure on CO₂ adsorption and activation

CO2 adsorption and activation on a catalyst are key elementary steps for conversion to various valuable products. In the present computational study, we screened different Cu–ZrO2 interface structures analyzed influence of structure binding strength using density functional theory calculations. Our results demonstrate that Cu nanorod favors one position both tetragonal monoclinic ZrO2 surfaces, where bottom atoms placed close lattice oxygens. agreement with previous calculations, find prefers bent bidentate configuration at molecule is clearly activated being negatively charged. Straining influences energy but does not change preferred zirconia. Altogether, our highlight depend sensitively chemical composition atomic used in This sensitivity may potentially impact further catalytic overall computed reactivity profile.