燃料电池用双原子铬金属有机框架基阴极材料的计算设计

doi:10.11896/cldb.24110177

材料导报

2025, Vol. 39

Issue (22): 24110177-5 https://doi.org/10.11896/cldb.24110177

金属与金属基复合材料

燃料电池用双原子铬金属有机框架基阴极材料的计算设计

冯振^1,2,*, 饶韫诚¹, 王伟慧³, 郑先锋^2,*

1 河南工学院材料科学与工程学院,河南新乡 453003
2 河南工学院河南省线缆先进材料与智能制造重点实验室,河南新乡 453003
3 河南工学院理学部,河南新乡 453003

Computational Design of Dual-atom Chromium Metal-Organic Frameworks Based Cathode Materials for Fuel Cells

FENG Zhen^1,2,*, RAO Yuncheng¹, WANG Weihui³, ZHENG Xianfeng^2,*

1 School of Materials Sciences and Engineering, Henan Institute of Technology, Xinxiang 453003, Henan, China
2 Henan Key Laboratory of Advanced Cable Materials and Intellgent Manufactring, Henan Institute of Technology, Xinxiang 453003, Henan, China
3 School ofScience, Henan Institute of Technology, Xinxiang, 453003, Henan, China

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摘要氢燃料电池汽车可推动交通端的节能减排与能源的转型升级,而阴极材料的优化设计是影响燃料电池效率的关键。本工作聚焦于双原子铬金属有机框架材料,从原子结构优化、晶格参数确定、稳定性分析以及自由能计算四个层面深入剖析其性能。研究得出优化后材料的晶格常数为8.30 Å,且该材料在350～650 K温度区间展现出优异的结构稳定性。对氧还原吸附中间体原子结构进行分析,发现其存在三条反应路径,优化的最佳反应路径过电位为0.99 V,可取代现有的商业阴极材料。研究结果可为双原子铬金属有机框架材料在燃料电池领域的应用提供有力的理论支撑。

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	冯振
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关键词: 燃料电池双原子铬金属有机框架阴极材料氧还原反应电极活性

Abstract: Hydrogen energy fuel cell vehicles can promote energyconservation and emission reduction in the transportation sector, as well as the transformation and upgrading of energy. The optimal design of cathode materials plays a pivotal role in affecting the efficiency of fuel cells. This work takes dual-atom chromium metal-organic frameworks as the research object and analyzes the performance of dual-atom chromium metal-organic frameworks from the atomic structure optimization, determination of lattice parameters, stability analysis, and free energy calculation, respectively. The optimized lattice constant is 8.30 Å, and it exhibits excellent structural stability within the temperature range of 350 K to 650 K. Through the analysis of the atomic structure of the oxygen reduction adsorption intermediates, it is found that there are three reaction paths. The overpotential of the optimized best reaction path is 0.99 V, which could replace the existing commercial cathode materials. These findings provide theoretical support for the application of dual-atom chromium metal-organic framework materials in fuel cells.

Key words: hydrogen fuel cell dual-atom chromium metal-organic framework cathode material oxygen reduction reaction electrode reactivity

出版日期: 2025-11-25 发布日期: 2025-11-14

ZTFLH:

O646.5

基金资助: 国家自然科学基金(62074053);河南省高等学校重点科研项目(25B480008);河南省自然科学基金(242300420015);河南省科技攻关项目(242102321162;252102230122);河南省线缆先进材料与智能制造重点实验室开放课题(CAMIM2025008);河南工学院校级教育教学改革研究与实践项目(2024JG-YB024)

通讯作者: *冯振,博士,河南工学院材料科学与工程学院副教授。目前主要从事新型能量转换材料的设计与利用的研究工作。fengzhen27@126.com;郑先锋,河南省线缆先进材料与智能制造重点实验室教授。目前主要从事电缆材料及电缆结构设计方面的研究工作。zxf@hait.edu.cn

引用本文:

冯振, 饶韫诚, 王伟慧, 郑先锋. 燃料电池用双原子铬金属有机框架基阴极材料的计算设计[J]. 材料导报, 2025, 39(22): 24110177-5.
FENG Zhen, RAO Yuncheng, WANG Weihui, ZHENG Xianfeng. Computational Design of Dual-atom Chromium Metal-Organic Frameworks Based Cathode Materials for Fuel Cells. Materials Reports, 2025, 39(22): 24110177-5.

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https://www.mater-rep.com/CN/10.11896/cldb.24110177 或 https://www.mater-rep.com/CN/Y2025/V39/I22/24110177

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