Morphology of A۱-xA’xB۱-yB’yO۶ (A: Ce, La & B: Fe, Cu, Zn) bouble perovskites with Zndoping in B-site

The computational and experimental investigations of the structure and crystal-chemistry of theA۱-xA’xB۱-yB’yO۶ (A: Ce, La & B: Fe, Cu, Zn) double are reported. Polycrystalline A۱-xA’xB۱-yB’yO۶ perovskites weresynthesized by the sol–gel method and their structure and morphology were investigated using DFT calculationsat PBE/DNP level of theory and FE-SEM/EDS analysis. The characterization results indicate that the main effectsof the partial substitution of B-metal with Zn elements are the maintenance of the hexagonal structure of theperovskite and the increase in reducibility and oxygen mobility. All structures were optimized and computationalelectro-chemical properties was reported. Based on these results, changing the chemical composition ofperovskites has a significant effect on their electronic properties and it is expected to be effective in theirefficiency to convert CO, NO and NO۲ polluting gases. Also, all the synthesized perovskites have a flaky platestructure and it remains constant with the change in their chemical composition.

کلیدواژه ها:

Double perovskite ، Ce/La rare earths ، Fe/Cu transition metals ، Zn doping ، Sol-gel