The adsorption and diffusion theoretical investigations of H on LaFeO3(010) surface with an O vacancy

Jiajia Fan, Yuhong Chen, Jing Wang, Tingting Liu, Meiling Zhang (), Lihua Yuan () and Cairong Zhang
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Jiajia Fan: State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, P. R. China†School of Science, Lanzhou University of Technology, Lanzhou 730050, P. R. China
Yuhong Chen: State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, P. R. China†School of Science, Lanzhou University of Technology, Lanzhou 730050, P. R. China
Jing Wang: State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, P. R. China†School of Science, Lanzhou University of Technology, Lanzhou 730050, P. R. China
Tingting Liu: State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, P. R. China†School of Science, Lanzhou University of Technology, Lanzhou 730050, P. R. China
Meiling Zhang: #x2020;School of Science, Lanzhou University of Technology, Lanzhou 730050, P. R. China
Lihua Yuan: #x2020;School of Science, Lanzhou University of Technology, Lanzhou 730050, P. R. China
Cairong Zhang: State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, P. R. China†School of Science, Lanzhou University of Technology, Lanzhou 730050, P. R. China

International Journal of Modern Physics C (IJMPC), 2019, vol. 30, issue 01, 1-12

Abstract: Based on the first-principles method of density functional theory and the transition state theory, the adsorption, occupancy and diffusion behaviors of H atoms in LaFeO3(010) surface with O vacancy are investigated. It is found that, for the LaFeO3(010) surface with O vacancy, the H atom prefers to adsorb on the O atom and also could adsorb on the Fe atom; the adsorption energy of H atom in the surface layer is the biggest, while the adsorption energy decreases with the H atom in-depth diffusion to the bulk; the diffusion of H atoms from the surface layer to the bulk phase is a process of progressive rotation around the O atom, and the stepwise diffusion is more likely to occur than the direct diffusion. If the H atom can cross the barrier and diffuse from the surface to the subsurface, it will be more likely to diffuse inward. The presence of O vacancy can reduce the barrier for H atoms diffusion from the surface to the subsurface, and then improve the diffusion properties of the LaFeO3(010) surface system.

Keywords: H atom; LaFeO3; O vacancy; occupancy; diffusion (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1142/S0129183118501279

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