| INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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| Theoretical Study of Oxygen Vacancy Diffusion Behavior in Pd-doped LSCF Cathode |
| LI Kun1, ZHANG Shuming2, LU Yuanzheng2, WANG Weihua3, YANG Wen2,*
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1 School of Applied Science, Taiyuan University of Science and Technology, Taiyuan 030024, China
2 School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China
3 College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300350, China |
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Abstract La1-xSrxCoyFe1-yO3-δ(LSCF) perovskite is a highly promising cathode material for solid oxide fuel cells (SOFCs), while the cathode performance is mainly influenced by the oxygen vacancy diffusion behavior. Recent experiments indicate that LSCF doping with low Pd content increases the oxygen vacancy concentration, but the effect of Pd doping on the oxygen vacancy diffusion behavior remains unclear. In this study, the diffusion properties of oxygen vacancies in Pd-doped LSCF (LSCF-Pd) cathodes are systematically investigated based on the first principles method, and the effects of different doping sites and different doping concentrations on the diffusion energy barriers are revealed. The results show that the diffusion energy barrier of oxygen vacancies is closely related to the doping position of Pd. Further calculations of the diffusion coefficients show that the mobility of oxygen vacancies is generally higher when the doping site is located at P1 with a doping rate of 0.625%, and when the doping sites are located at P1 and P3 with a doping rate of 1.25%. The obtained diffusion energy barriers and diffusion coefficients explain the effects of Pd doping on the diffusion behavior of oxygen vacancies from an atomic perspective, and also provide theoretical support for related experiments.
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Received: 10 May 2026
Published:
Online: 2026-05-18
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2026, Vol. 40 
