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Formation and Migration of Oxygen Defects in Cathode Materials for Solid Oxide Fuel Cell by First Principle Calculation
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Xiwang CHANG1, Ning CHEN2, Zhihong DU2, Lijun WANG3, Hailei ZHAO2, Guozhi ZHOU1
Journal of the Chinese Ceramic Society | 2021, 49(6) : 1105 - 1110
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Journal of the Chinese Ceramic Society | 2021, 49(6): 1105-1110
Formation and Migration of Oxygen Defects in Cathode Materials for Solid Oxide Fuel Cell by First Principle Calculation
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Xiwang CHANG1, Ning CHEN2, Zhihong DU2, Lijun WANG3, Hailei ZHAO2, Guozhi ZHOU1
Affiliations
  • 1.State Key Laboratory of Advanced Metallurgy, University of Science and Technology Beijing, Beijing 100083, China
  • 2.Department of Inorganic Nonmetallic Materials, University of Science and Technology Beijing, Beijing 100083, China
  • 3.Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China

    • CHANG Xiwang (1986-), male, Doctoral candidate. E-mail:

About Author:

CHANG Xiwang (1986-), male, Doctoral candidate. E-mail:

Published: 2021-06-20 doi: 10.14062/j.issn.0454-5648.20200817
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The layered-structure materials of LaSrCoO4±δ and PrBaMn2O5+δ as cathode materials for solid oxide fuel cell were analyzed by the first principle method. Effect of A site atom arrangement (i.e., layered and mixed) on the electronic structure, defect forming energy and oxide ion migrating energy was investigated. The results show that for LaSrCoO4±δ, La/Sr atoms layered arrangement favors the formation and migration of interstitial oxygen ions, and for PrBaMn2O5+δ, Pr/Ba mixing arrangement benefits the formation and migration of oxygen vacancy. The electronic density distribution in real space was calculated. The results also indicate the reason for different oxygen defects (interstitial ions or vacancy) forming and migrating in each structure and provide a specific micro-image for the material research and optimization.

solid oxide fuel cell  /  cathode  /  layered structure  /  first principle
常希望, 陈宁, 杜志鸿, 王丽君, 赵海雷, 周国治. 固体氧化物燃料电池阴极材料氧缺陷形式及迁移过程第一性原理计算. 硅酸盐学报, 2021 , 49 (6) : 1105 -1110 . DOI: 10.14062/j.issn.0454-5648.20200817
Xiwang CHANG, Ning CHEN, Zhihong DU, Lijun WANG, Hailei ZHAO, Guozhi ZHOU. Formation and Migration of Oxygen Defects in Cathode Materials for Solid Oxide Fuel Cell by First Principle Calculation[J]. Journal of the Chinese Ceramic Society, 2021 , 49 (6) : 1105 -1110 . DOI: 10.14062/j.issn.0454-5648.20200817
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Year 2021 volume 49 Issue 6
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Article Info
doi: 10.14062/j.issn.0454-5648.20200817
  • Receive Date：2020-11-02
  • Online Date：2026-10-30
  • Published：2021-06-20
Article Data
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History
  • Received：2020-11-02
  • Revised：2020-11-20
Funding
Affiliations
    1.State Key Laboratory of Advanced Metallurgy, University of Science and Technology Beijing, Beijing 100083, China
    2.Department of Inorganic Nonmetallic Materials, University of Science and Technology Beijing, Beijing 100083, China
    3.Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China

Corresponding:

CHEN Ning (1963-), Ph.D., Associate Professor. E-mail:
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
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鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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