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DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO(3) (011) Surface

Using the density functional theory (DFT) method, we investigated the adsorption of NO on the undoped and Ce-doped LaCoO(3) (011) surface. According to our calculations, the best adsorption site is not changed after Ce doping. When the NO molecule is adsorbed on the perfect LaO-terminated LaCoO(3) (...

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Detalles Bibliográficos
Autores principales:	Li, Xiaochen, Gao, Hongwei
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6540239/ https://www.ncbi.nlm.nih.gov/pubmed/31035353 http://dx.doi.org/10.3390/ma12091379

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