Hydrogen Storage in Perovskite-Type Oxides ABO3 for Ni/MH Battery Applications: A Density Functional Investigation
Hydrogen Storage in Perovskite-Type Oxides ABO3 for Ni/MH Battery Applications: A Density Functional Investigation
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DOI：
10.1021/ie202284z
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发表时间：
2012-09
影响因子：
4.2
通讯作者：
Qiang Wang;Zhiqiang Chen;Yun-gui Chen;Nanpu Cheng;Qun Hui
中科院分区：
文献类型：
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作者：
Qiang Wang;Zhiqiang Chen;Yun-gui Chen;Nanpu Cheng;Qun Hui
过氧化氢氧化物是固体氧化物燃料电池（SOFC）电解质中的电子和离子导体。近年来，LaFeO_3基负极材料的电化学性能研究主要集中在Ni/MH电池负极材料的电化学性能方面，其电化学容量和循环寿命的研究结果具有重要的科学价值。采用第一性原理方法计算了A（La）位和B（Fe）位金属离子掺杂和取代对材料基本性质的影响。结合实验结果，对掺杂或取代效应的微观机理进行了讨论和解释。另一方面，建立并计算了LaFe（Cr）O3的电化学行为，以探讨这些钙钛矿氧化物的电化学行为的本质。
Perovskite oxides were typically considered as the electronic and ionic conductors for application in the electrolytes for solid oxides fuel cells (SOFCs). Recently, LaFeO3-based systems were mainly focused on the electrochemical property for the anode of Ni/MH batteries in our previous work, and the exciting results of their electrochemistry capacity and cycle life examination exhibited much scientific values for further investigation. In the present work, the effects of A (La)-site or B (Fe)-site metal ions doped and substituted on the fundamental properties of these materials were calculated by a first-principle approach. In conjunction with the experimental results, the microscopic mechanisms of the doped or substituted effect were discussed and elucidated. On the other hand, the hydrides of LaFe(Cr)O3 were established and computed to explore the nature of electrochemical behaviors of these perovskite oxides.