本研究借助第一性原理总能量计算法，针对可能用于固体氧化物燃料电池阳极材料的3~6周期金属元素及其氧化物，进行了稳定性、电学性能及力学性能等方面的研究。对工作条件下(高温、还原性气氛)阳极的结构形态、综合性能等的演化情况进行了研究分析，得到了金属/氧化物体系体模量、禁带宽度的变化趋势，及其与稳定性的关系。结果显示，位于生成趋势图中部区域的金属/氧化物稳定性适中，易于发生氧化/还原反应，可能是阳极工作条件下综合性能较优的原因，其中靠近金属区的元素更能为体系提供电子电导和催化活性，靠近氧化物区的元素更能为体系提供氧离子并增加稳定性，这些结果为不同条件下的阳极选择提供了理论指导。
Based on the first principle total energy calculation method, the structural stability, electronic performance as well as mechanical properties of the 3rd-6th period metals and their oxides, potential to be used as anode material for solid oxide fuel cells, were studied. Considering anode working condition (high temperature and reduction atmosphere), transformation of anode structure and its performance were analyzed, and the tendencies of bulk modulus and band gap of metal/oxide were obtained. The results indicated that the metal/oxides stabilized in middle area of the formation tendency diagram would be easy to take part in oxidation/reduction reactions, and therefore suitable for anode working environment. The element which was close to metal region could introduce electronic conduction and improve the catalytic performance, while the ones near the oxides region could enhance the anode stability. These results may benefit for selection of anode materials according to various anode working conditions.
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