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Adsorption and diffusion of alkali atoms on FeX<inf>2</inf> (X = Se, S) surfaces for potassium-ion battery applications

Xu, S and Yin, Y and Niu, H and Wang, X and Shao, C and Xi, K and Zhang, Z and Guo, Y (2021) Adsorption and diffusion of alkali atoms on FeX<inf>2</inf> (X = Se, S) surfaces for potassium-ion battery applications. Applied Surface Science, 536. ISSN 0169-4332

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Abstract

The adsorption and diffusion behaviors of alkali atoms on all stable surfaces of FeX (X = Se, S) were studied by DFT calculation to investigate its application potential as electrode material for potassium-ion battery applications. The surface energies of all possible surfaces of FeSe and FeS are calculated to identify the stable ones with Wulff construction, and these surfaces were FeS (0 0 1), FeSe (1 1 0), and the FeSe (0 0 1) surface, and the stable adsorption sites on those surfaces were also identified. Based on the chosen positions, the diffusion paths of the alkali atoms on these surfaces were examined to obtain the diffusion energy barrier of all these surfaces. It turned out that the lowest energy barrier was only 0.06 eV which occurred on FeS (0 0 1) surface and FeSe (1 1 0) surface. According to this research, FeSe offered both suitable negative adsorption energy and a relatively small diffusion barrier, which made it a promising electrode material of potassium-ion batteries. 2 2 2 2 2 2 2 2 2

Item Type: Article
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Cron Job
Date Deposited: 25 Jan 2021 20:04
Last Modified: 13 Apr 2021 10:47
DOI: 10.1016/j.apsusc.2020.147774