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

doi:10.1088/1674-1056/ad8074

中国物理B ›› 2024, Vol. 33 ›› Issue (12): 128101-128101.doi: 10.1088/1674-1056/ad8074

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

Ning Sun(孙宁)¹, Wenbo Li(李文博)^2,4, Yang Qin(秦杨)¹, Zhichuan Zheng(郑智钏)¹, Bowen Zhang(张博文)², Xiangjiang Dong(董祥江)², Peng Wei(魏鹏)², Yixiao Zhang(张艺潇)¹, Xian He(何贤)¹, Xinyu Xie(谢新煜)¹, Kai Huang(黄凯)^1,†, Lailei Wu(吴来磊)^3,4,‡, Ming Lei(雷鸣)¹, Huiyang Gou(缑慧阳)², and Runze Yu(于润泽)^2,§

1 State Key Laboratory of Information Photonics and Optical Communications, School of Science, Beijing University of Posts and Telecommunications (BUPT), Beijing 100876, China;
2 Center for High Pressure Science and Technology Advanced Research, Beijing 100193, China;
3 College of Material Science and Engineering, Liaoning Technical University, Fuxin 123000, China;
4 College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004, China

收稿日期:2024-09-03 修回日期:2024-09-25 接受日期:2024-09-27 出版日期:2024-12-15 发布日期:2024-11-29
通讯作者: Kai Huang, Lailei Wu, Runze Yu E-mail:huang-kai@bupt.edu.cn;wulailei@lntu.edu.cn;runze.yu@hpstar.ac.cn
基金资助:
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).

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

1 State Key Laboratory of Information Photonics and Optical Communications, School of Science, Beijing University of Posts and Telecommunications (BUPT), Beijing 100876, China;
2 Center for High Pressure Science and Technology Advanced Research, Beijing 100193, China;
3 College of Material Science and Engineering, Liaoning Technical University, Fuxin 123000, China;
4 College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004, China

Received:2024-09-03 Revised:2024-09-25 Accepted:2024-09-27 Online:2024-12-15 Published:2024-11-29
Contact: Kai Huang, Lailei Wu, Runze Yu E-mail:huang-kai@bupt.edu.cn;wulailei@lntu.edu.cn;runze.yu@hpstar.ac.cn
Supported by:
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).

1. 2024-128101-SI.pdf(1905KB)

摘要/Abstract

摘要： 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.

关键词: Ru-based electrocatalyst, density functional theory, descriptor, quadruple perovskites, hydrogen evolution reaction

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.

Key words: Ru-based electrocatalyst, density functional theory, descriptor, quadruple perovskites, hydrogen evolution reaction

中图分类号: (New materials: theory, design, and fabrication)

81.05.Zx

81.16.Hc (Catalytic methods) 88.30.em (Electrolytic hydrogen) 82.20.-w (Chemical kinetics and dynamics)

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[J]. 中国物理B, 2024, 33(12): 128101-128101.

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

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

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