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Theoretical Study of Hydrogen on LaFeO(3) (010) Surface Adsorption and Subsurface Diffusion

Based on density functional theory, this paper studies the adsorption and the subsurface occupation by H on LaFeO(3) (010) surface and their corresponding transition states. As shown from the results, the best storage positions of hydrogen are on the O top position of the LaFeO(3) (010) surface and...

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Detalles Bibliográficos
Autores principales:	Pan, Changchang, Chen, Yuhong, Zhang, Meiling, Yuan, Lihua, Zhang, Cairong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6316970/ https://www.ncbi.nlm.nih.gov/pubmed/30469483 http://dx.doi.org/10.3390/ma11122347

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