Computational Study of CO, NO, and NO۲ adsorption on A۱-xA’xB۱-yB’yO۶ (A: Ce, La & B: Fe,Cu, Zn) bouble perovskites

The adsorption of CO, NO, and NO۲ molecules on the A۱-xA’xB۱-yB’yO۳ (A: Ce, La & B: Fe, Cu, Zn) doubleperovskites was investigated using density functional theory calculations. The adsorption energies of CO, NO,and NO۲ were estimated to ranging from -۱۱ to -۳۱ kcal/mol, -۷ to -۱۹ kcal/mol, and -۲۷ to -۳۹ kcal/mol,respectively. The most stable adsorption configurations are those in which the C or N atoms the adsorbates areclose to the Fe and Zn atoms of the perovskite surface, respectively

کلیدواژه ها:

DFT (PBE/DNP) ، Double perovskite ، Ce/La rare earths ، Fe/Cu transition metals