Theoretical Study of Oxygen Vacancy Diffusion Behavior in Pd-doped LSCF Cathode
LI Kun1, ZHANG Shuming2, LU Yuanzheng2, WANG Weihua3, YANG Wen2,*
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
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.
1 Shokri A, Shakibi H, Azizi S, et al. International Journal of Hydrogen Energy, 2024, 88, 1293. 2 Mehr A S, Ilkhani M, Sabernia S, et al. Applied Thermal Engineering, 2024, 236, 121506. 3 Salman M, Saleem S, Ling Y, et al. Ceramics International, 2024, 50(20), 39475. 4 Gandiglio M, Marocco P, Nieminen A, et al. International Journal of Hydrogen Energy, 2024, 85, 997. 5 Xu Y, Shen J, Zhang D, et al. Energy Sources, Part A: Recovery, Utilization, and Environmental Effects, 2024, 46(1), 3403. 6 Mao J, Wang E, Wang H, et al. Coatings, 2023, 13(7), 1144. 7 Chang C, Li B Y, Ji B W, et al. Chinese Journal of Rare Metals, 2023(8), 1143 (in Chinese). 常春, 李宝莹, 纪博伟, 等. 稀有金属, 2023(8), 1143. 8 You Y, Zhang Z, Chen K, et al. International Journal of Hydrogen Energy, 2024, 79, 1483. 9 Farzin Y A, Harenbrock M, Nardini D, et al. Solid State Ionics, 2024, 411, 116569. 10 Daga M, Sanna C, Bais G, et al. Solid State Ionics, 2024, 413, 116620. 11 Wang R, Parent L R, Gopalan S, et al. ECS Transactions, 2023, 111(6), 2005. 12 Li M, F Lu, Cui R, et al. Solid State Ionics, 2024, 414, 116639. 13 Sun C, Hui R, Roller J. Journal of Solid State Electrochemistry, 2010, 14, 1125. 14 Huang T J, Shen X D, Chou C L. Journal of Power Sources, 2009, 187(2), 348. 15 Kilner J C, Burriel M. Annual Review of Materials Research, 2014, 44(1), 365. 16 Kulkarni A P, Giddey S, Badwal S P S. Journal of CO2 Utilization, 2017, 17, 180. 17 Jia Y. Materials Reports, 2022, 36(Z2), 22040244 (in Chinese). 贾颖. 材料导报, 2022, 36(Z2), 22040244. 18 Pan C C, Chen Y H, Wu N, et al. International Journal of Hydrogen Energy, 2016, 41(35), 15756. 19 Xing H R, Hu P, Li S, et al. Journal of Materials Science & Technology, 2021, 62, 180. 20 Wang Y, Zhang W W, Li Y C, et al. Materials Reports, 2023, 37(12), 21110046 (in Chinese). 王勇, 张微微, 李永存, 等. 材料导报, 2023, 37(12), 21110046. 21 Song W, Hong W, Liu T, et al. Vacuum, 2023, 217, 112512. 22 Kuklja M, Kotomin E A, Merkle R, et al. Physical Chemistry Chemical Physics, 2013, 15, 5443. 23 Kresse G, Furthmüller J. Physical Review B, 1996, 54, 11169. 24 Dal Corso A. Physical Review B-Condensed Matter Materials Physics, 2010, 82, 075116. 25 Peverati R, Zhao Y, Truhlar D G. The Journal of Physical Chemistry Letters, 2011, 2, 1991. 26 Haryadi H, Suprayoga E, Suhendi E. Materials Research, 2022, 25, e20210554. 27 Ding H, Virkar A V, Liu M, et al. Physical Chemistry Chemical Physics, 2013, 15, 489. 28 Sheppard D, Henkelman G. Journal of Computational Chemistry, 2011, 32, 1769. 29 Kolsbjerg E L, Groves M N, Hammer B. The Journal of Chemical Physics, 2016, 145, 9. 30 Wang Z, Peng R, Zhang W, et al. Journal of Materials Chemistry A, 2013, 1, 12932. 31 Hashimoto S I, Fukuda Y, Kuhn M, et al. Solid State Ionics, 2011, 186, 37. 32 Wang H, Gao X, Ren H, et al. Journal of Physics Chemistry of Solids, 2018, 112, 153. 33 Paudel H P, Duan Y. The Journal of Physical Chemistry C, 2018, 122, 28447. 34 Naghavi S S, Hegde V I, Wolverton C. Acta Materialia, 2017, 132, 467. 35 Li H, Su Z, Zhang P, et al. Computational Materials Science, 2023, 227, 112276. 36 Berenov A, Atkinson A, Kilner J A, et al. Solid State Ionics, 2010, 181, 819. 37 Wei M, Li H, Wu S, et al. International Journal of Hydrogen Energy, 2019, 44(54), 28720. 38 Li N, Ai N, He S, et al. Solid State Ionics, 2018, 316, 38.
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2026, Vol. 40 
