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

作　　者：Ning Sun Wenbo Li Yang Qin Zhichuan Zheng Bowen Zhang Xiangjiang Dong Peng Wei Yixiao Zhang Xian He Xinyu Xie Kai Huang Lailei Wu Ming Lei Huiyang Gou Runze Yu 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(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,Liaoning Technical University,Fuxin 123000,China;College of Material Science and Engineering,Yanshan University,Qinhuangdao 066004,China)

机构地区：[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

出　　处：《Chinese Physics B》2024年第12期448-456,共9页中国物理B（英文版）

基　　金：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);the BUPT Excellent Ph.D.Students Foundation(Grant No.CX2023108)。

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 ACu_(3)Ru_(4)O_(12)(A=Na,Ca,Nd,and La),with the target sample SrCu_(3)Ru_(4)O_(12)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 SrCu3Ru4O12possesses 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 

分 类 号：O469[理学—凝聚态物理] TQ426[理学—电子物理学] TQ116.2[理学—物理]