首页|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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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.

Ru-based electrocatalystdensity functional theorydescriptorquadruple perovskiteshydrogen evolution reaction

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

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State Key Laboratory of Information Photonics and Optical Communications,School of Science,Beijing University of Posts and Telecommunications(BUPT),Beijing 100876,China

Center for High Pressure Science and Technology Advanced Research,Beijing 100193,China

College of Material Science and Engineering,Yanshan University,Qinhuangdao 066004,China

College of Material Science and Engineering,Liaoning Technical University,Fuxin 123000,China

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2024

10.1088/1674-1056/ad8074

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
年,卷(期)：2024.33(12)