首页 / 院系成果 / 成果详情页

Identification of active site with activity-stability trade-off in Fe-incorporated NiOOH for oxygen evolution 期刊论文

编号：

7E23E134E89F85AF918034CF31DD6031
作者：

Zhu, Zhouhao#^[1,2]Jing, Shaojie^[1,2];Ma, Jiangping^[1,2];Wang, Binli(王彬力)*^[1,2,3,4]Qiu, Zhixin^[1,2];Long, Ke^[1,2];Hu, Yuanyuan^[1,2];Tang, Jia^[1,2];Xiang, Yucui^[1,2];Sun, Dazhong^[1,2];Fan, Jing^[6];Ban, Chaogang*^[1,2]Gan, LiYong*^[1,2,4,5]Zhou, Xiaoyuan^[1,2,4];
语种：

英文
期刊：

ACTA MATERIALIA ISSN：1359-6454 2026 年 321 卷 ; DEC 1
收录：
关键词：

Activity-stability trade-off active sites A multi-factor stability evaluation framework FeNiOOH Oxygen evolution reaction First-principles calculations
摘要：

Electrocatalyst deactivation has long hindered the large-scale deployment of electrochemical energy conversion technologies. Fe-incorporated nickel oxyhydroxide (FeNiOOH) is widely recognized as a pivotal active species for the alkaline oxygen evolution reaction (OER). However, addressing its activity-stability trade-off is persistently challenging, as the coexistence and dynamic interplay of multiple active sites during OER obscure the identification of the sites that simultaneously afford high activity and sufficient durability. Here, using grand canonical ensemble calculations and a constant-potential hybrid-solvation dynamics model, we establish a multi-factor framework integrating thermodynamic, kinetic, electrochemical, and lattice oxygen stability descriptors to assess the stability of active sites. Then, the activity and stability of a series of possible active sites are systematically explored under OER operating conditions. The results show that incorporated Fe sites exhibit superior activity due to their optimal intermediate adsorption strengths. Specifically, the edge-doped Fe site offers both high activity and robust stability. In contrast, the surface-adsorbed Fe site shows superior activity but suffers from inferior stability, leading to deactivation. Electronic structure analysis reveals that the high stability of edge-doped Fe sites originates from strong Fe-O bonding and suppressed O 2p-to-metal 3d electron transfer. This work not only guides the design of OER electrocatalysts with activity-stability trade-off, but underscores the integrated stability metrics in theoretical studies, beyond the activity-only paradigm.
推荐引用方式
GB/T 7714：

Zhu Zhouhao,Jing Shaojie,Ma Jiangping, et al. Identification of active site with activity-stability trade-off in Fe-incorporated NiOOH for oxygen evolution [J].ACTA MATERIALIA,2026,321.
APA：

Zhu Zhouhao,Jing Shaojie,Ma Jiangping,Wang Binli,&Zhou Xiaoyuan.(2026).Identification of active site with activity-stability trade-off in Fe-incorporated NiOOH for oxygen evolution .ACTA MATERIALIA,321.
MLA：

Zhu Zhouhao, et al. "Identification of active site with activity-stability trade-off in Fe-incorporated NiOOH for oxygen evolution" .ACTA MATERIALIA 321(2026).
入库时间：

10/27/2026 9:56:30 PM
更新时间：

10/27/2026 9:56:30 PM

浏览次数：4  下载次数：0

分享到：

浏览次数：4

下载次数：0

打印次数：0