Research on Resistance to Water Intoxication of LaCoO₃ Doped with Fe at B Sites

In this paper, themethods of spin polarization density functionaltheory and vasp software package are used to simulate the adsorptionof H2O molecules on the surface of LaCoO3 andLa(2)CoFeO(6)(001). It was found that when Fe wasdoped at B-sites, the adsorption energy changed from -3.7493eV at CoO2 to -2.5397 eV at CoFeO4, whichdecreased by about 1/3. Meanwhile, the change of electric charge andthe amount of electron transfer decreased overall. The results indicatedthat Fe doping could inhibit the adsorption of H2O by perovskitesand thus hinder the next toxic reaction. Therefore, this paper willlay a certain theoretical foundation for the study of perovskite anti-poisoningmechanism and provide a meaningful reference for further experimentalresearch.