Transition metal doped into layered double hydroxide as efficient electrocatalysts for oxygen evolution reaction: A DFT study

被引：2
作者：
Li, Shilong [1 ]
Yue, Caiwei [1 ]
Wang, Haohao [1 ]
Du, Jirui [1 ]
Cui, Hongyun [1 ]
Pu, Min [1 ]
Lei, Ming [1 ]
机构：
[1] Beijing Univ Chem Technol, Inst Computat Chem, Coll Chem, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2025年 / 679卷
基金：
中国国家自然科学基金;
关键词：
Oxygen evolution reaction; Layered double hydroxide; Doping effect; DFT calculation; Electrocatalyst; WATER OXIDATION; 1ST-PRINCIPLES; NANOSHEETS; REDUCTION; SURFACES; ENERGY; NI; CO;
D O I：
10.1016/j.apsusc.2024.161233
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The doping of transition metal (TM) into layered double hydroxide (LDH) is a widely used method for developing efficient and durable electrocatalysts for the oxygen evolution reaction (OER). In this study, a series of TM-doped bimetallic LDH (TMII/TMIII@M3N-LDH(110)) models were constructed and their OER properties were systematically evaluated using density functional theory (DFT) calculations. Furthermore, the overall volcano plot was constructed, from which seven potential OER catalysts were screened out. Among them, PtIII@Co3Fe-LDH(110) and RuII@Co3Fe-LDH(110) were identified as the most promising candidates, exhibiting excellent OER performance with a theoretical overpotential (eta OER) of 0.20 V, and were analyzed for the doping effect of TM by electronic structure. The results demonstrated that TM doped into M3N-LDH(110) plays a crucial role in the OER process. These theoretical studies not only pave the way for further exploration of efficient OER catalysts but also illustrate the potential of trimetallic LDH as high-performance catalysts.
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页数：10
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