Cargando…

Research on Resistance to Water Intoxication of LaCoO(3) Doped with Fe at B Sites

[Image: see text] In this paper, the methods of spin polarization density functional theory and vasp software package are used to simulate the adsorption of H(2)O molecules on the surface of LaCoO(3) and La(2)CoFeO(6)(001). It was found that when Fe was doped at B-sites, the adsorption energy change...

Descripción completa

Detalles Bibliográficos
Autores principales: Hao, Cuihua, Wang, Xuefeng, Du, Shuangli, Deng, Cunbao, Hu, Huijie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413366/
https://www.ncbi.nlm.nih.gov/pubmed/37576689
http://dx.doi.org/10.1021/acsomega.3c02686
Descripción
Sumario:[Image: see text] In this paper, the methods of spin polarization density functional theory and vasp software package are used to simulate the adsorption of H(2)O molecules on the surface of LaCoO(3) and La(2)CoFeO(6)(001). It was found that when Fe was doped at B-sites, the adsorption energy changed from −3.7493 eV at CoO(2) to −2.5397 eV at CoFeO(4), which decreased by about 1/3. Meanwhile, the change of electric charge and the amount of electron transfer decreased overall. The results indicated that Fe doping could inhibit the adsorption of H(2)O by perovskites and thus hinder the next toxic reaction. 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.