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化学进展  2014 

原子尺度研究固体氧化物池氧电极中氧迁移规律

DOI: 10.7536/PC140420, PP. 1570-1585

Keywords: 固体氧化物燃料电池,固体氧化物燃料电解池,中低温,氧电极,密度泛函理论,分子动力学

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Abstract:

固体氧化物燃料电池(SOFC)和固体氧化物燃料电解池(SOEC)作为新一代的能源转化装置,凭借其清洁、高效的能源转化优势,非常具有技术吸引力。为了将SOFC和SOEC商业化,操作更加持久、高效和经济,中低温的运行温度成为当前国际上研究的主要方向,其中提高氧电极材料的氧还原反应/氧析出反应(ORR/OER)活性是研究的关键。本文主要阐述了原子尺度分子模拟分析和原位实验测试表征对混合离子电子导体氧电极材料中氧迁移规律和传输机理研究的重要作用,推进传统材料向新型氧电极材料和结构的发展;归纳和综述了近期热点的混合离子电子导体(MIEC)氧电极材料、相应的离子传输路径、各向异性结构及晶格动力学;介绍了当前采用的先进研究手段和方法,并重点介绍了原位X射线光电子能谱(XPS)和俄歇电子光谱(AES)探测材料的表面化学组成和结构,原位的方式可以将致密薄膜中几纳米到十几纳米的结构可视化,在原子层面上研究氧电极材料中带电缺陷的形成和迁移;并基于原子尺度的密度泛函理论(DFT)计算和近期分子动力学模拟(MD)的研究进展对传统材料和新型材料中的氧迁移机理进行解释和分析。最后,简要综述了清华大学核研院在固体氧化物池氧电极方面的研究进展。

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