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

Author

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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)

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.

Suggested Citation

  • Jiajia Fan & Yuhong Chen & Jing Wang & Tingting Liu & Meiling Zhang & Lihua Yuan & Cairong Zhang, 2019. "The adsorption and diffusion theoretical investigations of H on LaFeO3(010) surface with an O vacancy," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 30(01), pages 1-12, January.
    • Handle: RePEc:wsi:ijmpcx:v:30:y:2019:i:01:n:s0129183118501279
    DOI: 10.1142/S0129183118501279
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    Keywords

    H atom; LaFeO3; O vacancy; occupancy; diffusion;
    All these keywords.

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