Abstract
In this paper, the method of spin polarization density functional theory and vasp software package are used to simulate the adsorption of SO3 molecules on the surface of La2CoFeO6(001). Through the optimization of different initial adsorption structures, the adsorption energy is compared, the most stable adsorption method is found, and bader charge and state density analysis are performed. The results show that after the CoO2 surface is doped with Fe, the most stable adsorption configuration of SO3 on the surface of CoFeO4 (001) is an O-oriented adsorption at the top position of Fe, and the adsorption energy is −2.0366 eV, which is significantly reduced, and the amount of bader charge transfer is also reduced, and the density change and peak of Fe spin (d) state are larger than that of Co spin (d), indicating that the sulfur resistance of perovskites is significantly enhanced. Therefore, this paper will lay a certain theoretical foundation for the study of perovskite anti-poisoning mechanism, and provide a meaningful reference for further experimental research.
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