A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
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DOI：
10.1126/science.1212858
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发表时间：
2011-12-09
期刊：
影响因子：
56.9
通讯作者：
Shao-Horn, Yang
中科院分区：
文献类型：
--
作者：
Suntivich, Jin;May, Kevin J.;Shao-Horn, Yang
许多能量存储技术的效率，例如可再充电金属-空气电池和从水分解产生氢，受到析氧反应（OER）的缓慢动力学的限制。我们发现Ba（0.5）Sr（0.5）Co（0.8）Fe（0.2）O（3-delta）（BSCF）催化OER的固有活性比现有技术的氧化铱催化剂在碱性介质中的活性高至少一个数量级。通过对10种以上过渡金属氧化物的系统研究，提出了BSCF的高活性设计原则，并预测了BSCF的本征OER活性与氧化物中过渡金属阳离子的e（g）对称性对3d电子占据率的依赖性。OER活性峰值预计在e（g）占有率接近1时，过渡金属-氧键的共价性较高。
The efficiency of many energy storage technologies, such as rechargeable metal-air batteries and hydrogen production from water splitting, is limited by the slow kinetics of the oxygen evolution reaction (OER). We found that Ba(0.5)Sr(0.5)Co(0.8)Fe(0.2)O(3-delta) (BSCF) catalyzes the OER with intrinsic activity that is at least an order of magnitude higher than that of the state-of-the-art iridium oxide catalyst in alkaline media. The high activity of BSCF was predicted from a design principle established by systematic examination of more than 10 transition metal oxides, which showed that the intrinsic OER activity exhibits a volcano-shaped dependence on the occupancy of the 3d electron with an e(g) symmetry of surface transition metal cations in an oxide. The peak OER activity was predicted to be at an e(g) occupancy close to unity, with high covalency of transition metal-oxygen bonds.