Theoretical Study of Hydrogen on LaFeO<sub>3</sub> (010) Surface Adsorption and Subsurface Diffusion

Theoretical Study of Hydrogen on LaFeO<sub>3</sub> (010) Surface Adsorption and Subsurface Diffusion

Based on density functional theory, this paper studies the adsorption and the subsurface occupation by H on LaFeO<sub>3</sub> (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&...

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Bibliographic Details
Main Authors: Changchang Pan, Yuhong Chen, Meiling Zhang, Lihua Yuan, Cairong Zhang
Format: Article
Language:English
Published: MDPI AG 2018-11-01
Series:Materials
Subjects:
density functional theory
LaFeO<sub>3</sub>
surface adsorption
subsurface occupy
transition state
Online Access:https://www.mdpi.com/1996-1944/11/12/2347

Internet

https://www.mdpi.com/1996-1944/11/12/2347

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