中国物理B(英文版)2024,Vol.33Issue(12) :502-511.DOI:10.1088/1674-1056/ad8074

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

孙宁 李文博 秦杨 郑智钏 张博文 董祥江 魏鹏 张艺潇 何贤 谢新煜 黄凯 吴来磊 雷鸣 缑慧阳 于润泽
中国物理B(英文版)2024,Vol.33Issue(12) :502-511.DOI:10.1088/1674-1056/ad8074

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

孙宁 1李文博 2秦杨 1郑智钏 1张博文 3董祥江 3魏鹏 3张艺潇 1何贤 1谢新煜 1黄凯 1吴来磊 4雷鸣 1缑慧阳 3于润泽3
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作者信息

  • 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;College of Material Science and Engineering,Yanshan University,Qinhuangdao 066004,China
  • 3. Center for High Pressure Science and Technology Advanced Research,Beijing 100193,China
  • 4. College of Material Science and Engineering,Liaoning Technical University,Fuxin 123000,China;College of Material Science and Engineering,Yanshan University,Qinhuangdao 066004,China
  • 折叠

Abstract

Dynamic adsorption processes of reaction intermediates for alkaline hydrogen evolution(HER)catalysts are still con-fusing to understand.Here,we report a series of A-site ordered quadruple perovskite ruthenium-based electrocatalysts ACu3Ru4O12(A=Na,Ca,Nd,and La),with the target sample SrCu3Ru4O12 exhibiting a very low overpotential(46 mV@10 mA·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 SrCu3Ru4O12 possesses the most suitable d-band center position among the five samples,which might be the key parameter to determine the cat-alytic 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

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出版年

2024
中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子:0.995
ISSN:1674-1056
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