Lanthanide-regulated oxygen evolution activity of face-sharing IrO6 dimers in 6H-perovskite electrocatalysts

doi:10.1016/S1872-2067(20)63628-2

Abstract

Abstract: The development of efficient oxygen evolution electrocatalysts with reduced noble metal uses is a critical challenge for the deployment of various advanced energy conversion technologies. Here, a series of lanthanide-contained 6H-perovskites with a formula of Ba₃LnIr₂O₉ (Ln=lanthanides) are investigated as oxygen evolution electrocatalysts, whose active subunits (i.e., face-sharing IrO₆ dimers) can be regulated by the lanthanides in terms of catalytic activity. By using density functional theory (DFT) calculations, we establish the theoretical trend in activity for Ba₃LnIr₂O₉ 6H-perovskites, the activity of which is correlated with the difference of adsorption free energy (△G_O-△G_OH) between O^* and OH^* reaction intermediates. We further establish a volcano curve between △G_O-△G_OH and the calculated O p-band center. Among the Ba₃LnIr₂O₉ 6H-perovskites, Ba₃LaIr₂O₉ locates at the peak of volcano curve, and correspondingly is the most active electrocatalyst due to the optimal O p-band property.

Key words: Lanthanide, Perovskite, Oxygen evolution reaction, O p-band center, Electrocatalyst

Weiqiang Feng, Hui Chen, Qi Zhang, Ruiqin Gao, Xiaoxin Zou. Lanthanide-regulated oxygen evolution activity of face-sharing IrO₆ dimers in 6H-perovskite electrocatalysts[J]. Chinese Journal of Catalysis, 2020, 41(11): 1692-1697.

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Lanthanide-regulated oxygen evolution activity of face-sharing IrO₆ dimers in 6H-perovskite electrocatalysts

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