Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked <italic style="font-style: italic">via</italic> N/N-N coordination under different vacancy defect doping conditions

Liu Songmao; Liu Haiyan; Zhao Yingting; Ling Haohao; Lai Xiunan; Chen Xunjun; Liu Chao

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Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions

Updated：2026-09-17

- Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions
- Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions
- 中国化学工程学报（英文） 2026年95卷第7期页码：151-161
- Affiliations：
  
  School of Information Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
  Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, China
  Key Laboratory of Development and Application of Ionic Rare Earth Resources, Ministry of Education, Jiangxi University of Science and Technology, Ganzhou 341000, China
- Author bio：
  
  *Corresponding author. E-mail addresses:cxj@jxust.edu.cn(X. Chen)
  *Corresponding author. E-mail addresses:liuchao198967@126.com(C. Liu).
- Funds：
  
  National Natural Science Foundation of China(12564010);the General Project of Ganzhou Municipal Key Research and Development Program(2023PCG17009);the Program of Qingjiang Excellent Young Talents of Jiangxi University of Science(JXUSTQJYX2020002);Technology and Jiangxi Province Key Laboratory of Multidimensional Intelligent Perception and Control(0.2024SSY03161);Supercomputing Platform of Jiangxi University of Science and Technology
- DOI：
  中图分类号：
- 收稿：2025-11-30，
  
  修回：2026-03-08，
  
  录用：2026-03-19，
  
  网络首发：2026-04-10，
  
  纸质出版：2026-07
- Accepted：
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Liu Songmao, Liu Haiyan, Zhao Yingting, 等. Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions[J]. 中国化学工程学报（英文）, 2026,95(7):151-161.

Liu Songmao, Liu Haiyan, Zhao Yingting, et al. Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions[J]. Chinese Journal of Chemical Engineering, 2026, 95(7): 151-161.
Liu Songmao, Liu Haiyan, Zhao Yingting, 等. Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions[J]. 中国化学工程学报（英文）, 2026,95(7):151-161. DOI：

Liu Songmao, Liu Haiyan, Zhao Yingting, et al. Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions[J]. Chinese Journal of Chemical Engineering, 2026, 95(7): 151-161. DOI：

摘要

Abstract

Based on density functional theory (DFT) calculations

this study systematically investigates the stability and bifunctional catalytic activity (ORR/OER) of Ytterbium (Yb) dual-atom catalysts anchored on graphene with diverse vacancy defects (including single

double

and quadruple vacancies). Beyond structural screening

our analysis reveals that the specific N/N-N coordination linkage induces a robust synergistic interaction between the adjacent Yb atoms

conferring a distinct intrinsic advantage over single-atom analogues. Furthermore

surface functionalization with axial hydroxyl (OH) ligands is demonstrated to effectively modulate the electronic structure and optimize the adsorption energetics of reaction intermediates. Benefiting from this dual-optimization mechanism involving coordination synergy and surface electronic modulation

the identified candidates deliver exceptional bifunctional performance

achieving ultralow overpotentials of 0.30 V for ORR and 0.28 V for OER. This study provides valuable theoretical guidance for the rational design of efficient rare-earth dual-atom catalysts by leveraging coordination synergy and surface functionalization.

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Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions

Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions

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摘要

Abstract

关键词

Keywords

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