Screening A-site ordered quadruple perovskites for alkaline hydrogen evolution reaction via unifying electronic configuration descriptor

doi:10.1088/1674-1056/ad8074

Abstract Dynamic adsorption processes of reaction intermediates for alkaline hydrogen evolution (HER) catalysts are still confusing to understand. Here, we report a series of $A$-site ordered quadruple perovskite ruthenium-based electrocatalysts $A$Cu$_{3}$Ru$_{4}$O$_{12}$ ($A ={\rm Na}$, Ca, Nd, and La), with the target sample SrCu$_{3}$Ru$_{4}$O$_{12}$ exhibiting a very low overpotential (46 mV @10 mA$\cdot$ cm$^{-2}$) and excellent catalytic stability with little decays after 48-h durability test. Precise tuning $A$-site cations can change the average valence state of Cu and Ru, thus the plot of HER activity $versus$ the average Ru valence number shows a volcano-type relationship. Density functional theory indicates that the Ru 4d orbitals of SrCu$_{3}$Ru$_{4}$O$_{12}$ possesses the most suitable d-band center position among the five samples, which might be the key parameter to determine the catalytic performance. Our work provides further insight into the discovering advanced, efficient hydrogen evolution catalysts through designing precise descriptor.

Keywords: Ru-based electrocatalyst density functional theory descriptor quadruple perovskites hydrogen evolution reaction

Received: 03 September 2024
Revised: 25 September 2024
Accepted manuscript online: 27 September 2024

PACS:	81.05.Zx	(New materials: theory, design, and fabrication)
	81.16.Hc	(Catalytic methods)
	88.30.em	(Electrolytic hydrogen)
	82.20.-w	(Chemical kinetics and dynamics)

Fund: Project supported financially by the National Key Research and Development Program of China (Grant No. 2023YFA1406000), the National Natural Science Foundation of China (Grant Nos. 22171283 and 12474002), the Fundamental Research Funds for the Central Universities (Grant Nos. 2023ZCJH03 and 2021XD-A041), the Fund of State Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications, China), the Teaching Reform Projects at BUPT (Grant No. 2022CXCYB03), and the BUPT Excellent Ph.D. Students Foundation (Grant No. CX2023108).

Corresponding Authors: Kai Huang, Lailei Wu, Runze Yu
E-mail: huang-kai@bupt.edu.cn;wulailei@lntu.edu.cn;runze.yu@hpstar.ac.cn

Cite this article:

Ning Sun(孙宁), Wenbo Li(李文博), Yang Qin(秦杨), Zhichuan Zheng(郑智钏), Bowen Zhang(张博文), Xiangjiang Dong(董祥江), Peng Wei(魏鹏), Yixiao Zhang(张艺潇), Xian He(何贤), Xinyu Xie(谢新煜), Kai Huang(黄凯), Lailei Wu(吴来磊), Ming Lei(雷鸣), Huiyang Gou(缑慧阳), and Runze Yu(于润泽) Screening A-site ordered quadruple perovskites for alkaline hydrogen evolution reaction via unifying electronic configuration descriptor 2024 Chin. Phys. B 33 128101

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Screening A-site ordered quadruple perovskites for alkaline hydrogen evolution reaction via unifying electronic configuration descriptor

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