2018
DOI: 10.3390/ma11122347
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Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

Abstract: Based on density functional theory, this paper studies the adsorption and the subsurface occupation by H on LaFeO3 (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 LaFeO3 (010) surface and the interstice near the oxygen of the subsurface. In addition, the position of surface Fe atom can also store hydrogen, but H atom prefers to adsorb on O atom first. Whether the H atom is adsorbed on O or Fe atom, it is… Show more

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