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

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

State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, Jilin, China

Received Date: 28 February 2020
Revised Date: 31 March 2020

Fund Project: This work was supported by the National Natural Science Foundation of China (21771079, 21621001), Fok Ying Tung Education Foundation (161011), the Postdoctoral Innovative Talent Support Program (BX20180120) and the China Postdoctoral Science Foundation (2018M641771), and the 111 Project (B17020).

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.
- Lanthanide,
- Perovskite,
- Oxygen evolution reaction,
- O p-band center,
- Electrocatalyst
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Lanthanide-regulated oxygen evolution activity of face-sharing IrO₆ dimers in 6H-perovskite electrocatalysts