Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution
Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution
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DOI：
10.1038/ncomms3439
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发表时间：
2013-09-01
影响因子：
16.6
通讯作者：
Shao-Horn, Yang
中科院分区：
文献类型：
--
作者：
Grimaud, Alexis;May, Kevin J.;Shao-Horn, Yang
过渡金属氧化物的电子结构决定了许多能量存储应用的中心反应的催化作用，例如氧电催化。在这里，我们利用钙钛矿结构的多功能性来寻找活性和稳定的氧化物催化剂。本文报道了双钙钛矿（Ln（0.5）Ba（0.5））CoO_（3-δ）（Ln、Pr、Sm、Gd和Ho）催化剂在碱性水溶液中的析氧反应中的高活性。这些双钙钛矿是稳定的，不像具有类似活性的假立方钙钛矿，如Ba0.5Sr0.5Co0.8Fe0.2O3-δ，其在析氧反应期间容易非晶化。这些双钙钛矿的高活性和稳定性可以通过具有O p带中心既不太接近也不太远离费米能级来解释，这是从从头计算研究计算的。
The electronic structure of transition metal oxides governs the catalysis of many central reactions for energy storage applications such as oxygen electrocatalysis. Here we exploit the versatility of the perovskite structure to search for oxide catalysts that are both active and stable. We report double perovskites (Ln(0.5)Ba(0.5)) CoO3-delta (Ln Pr, Sm, Gd and Ho) as a family of highly active catalysts for the oxygen evolution reaction upon water oxidation in alkaline solution. These double perovskites are stable unlike pseudocubic perovskites with comparable activities such as Ba0.5Sr0.5Co0.8Fe0.2O3-delta which readily amorphize during the oxygen evolution reaction. The high activity and stability of these double perovskites can be explained by having the O p-band centre neither too close nor too far from the Fermi level, which is computed from ab initio studies.