Kai Chen, Yiqi Liang, Duo Pan, Junheng Huang, Jiyuan Gao, Zhiwen Lu, Xi Liu, Junxiang Chen, Hao Zhang, Xiang Hu, Zhenhai Wen
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引用次数: 0
摘要
由于阴极材料成本高昂和氧还原反应(ORR)动力学缓慢,依赖氧气的燃料电池的发展经常受到阻碍。因此,探索具有加速质量传输的低成本、高活性催化剂至关重要。本文通过将显式溶解模型与基于机器学习势能的分子动力学模拟相结合,开发了一种高通量筛选方法,可对大量不同的二原子组合进行高效评估,并最终确定铁-钴双原子位点为最佳 ORR 电催化剂。实验验证了负载在三维互联有序大孔碳(FeCo-3DMNC)上的铁/钴双原子位点的卓越电催化性能,在酸性环境中实现了 0.806 V 的高 ORR 活性,在碱性环境中实现了 0.905 V 的半波电位。此外,采用 FeCo-3DMNC 作为阴极催化剂的创新型酸碱混合铝-空气燃料电池(hA/A-AAFCs)的开路电压高达 2.72 V,功率密度达到破纪录的 827 mW cm-2,大大超过了传统的碱性铝-空气燃料电池。这项工作将前沿计算筛选与严格的实验验证相结合,开发出前景广阔的电催化剂,标志着一项重大进展,有可能为先进的能量存储和转换技术铺平道路。
Mass Transportation Facilitated Porous Fe/Co Dual-Site Catalytic Cathodes for Ultrahigh-Power-Density Al–Air Fuel Cells
The development of oxygen-dependent fuel cells is frequently hindered by the high cost of cathode materials and the sluggish kinetics of the oxygen reduction reaction (ORR). It is thus crucial to explore low-cost and high-activity catalysts with accelerated mass transport. Here, a high-throughput screening method is developed by integrating an explicit solvation model with machine learning potential-based molecular dynamics simulations, which enables the efficient evaluation of a vast array of diverse diatomic combinations and ultimately identifying Fe–Co dual-atomic sites as the optimal ORR electrocatalysts. The superior electrocatalytic performance of the diatomic Fe/Co sites loaded on 3D-interconnected ordered macroporous carbon (FeCo-3DMNC) is experimentally verified, achieving high ORR activity with half-wave potentials of 0.806 V in acidic and 0.905 V in alkaline environments. Additionally, innovative hybrid acid/alkali aluminum–air fuel cells (hA/A-AAFCs) incorporating FeCo-3DMNC as the cathode catalyst demonstrate a notably high open-circuit voltage of 2.72 V and a record-breaking power density of 827 mW cm−2, significantly outperforming conventional alkaline aluminum–air fuel cells. This work marks a significant advancement by combining cutting-edge computational screening with rigorous experimental validation to develop promising electrocatalysts, potentially paving the way for the advanced energy storage and conversion technologies.
期刊介绍:
Established in 2011, Advanced Energy Materials is an international, interdisciplinary, English-language journal that focuses on materials used in energy harvesting, conversion, and storage. It is regarded as a top-quality journal alongside Advanced Materials, Advanced Functional Materials, and Small.
With a 2022 Impact Factor of 27.8, Advanced Energy Materials is considered a prime source for the best energy-related research. The journal covers a wide range of topics in energy-related research, including organic and inorganic photovoltaics, batteries and supercapacitors, fuel cells, hydrogen generation and storage, thermoelectrics, water splitting and photocatalysis, solar fuels and thermosolar power, magnetocalorics, and piezoelectronics.
The readership of Advanced Energy Materials includes materials scientists, chemists, physicists, and engineers in both academia and industry. The journal is indexed in various databases and collections, such as Advanced Technologies & Aerospace Database, FIZ Karlsruhe, INSPEC (IET), Science Citation Index Expanded, Technology Collection, and Web of Science, among others.