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用于高效电化学能量转换的双原子位点催化剂的自旋工程

Spin Engineering of Dual-Atom Site Catalysts for Efficient Electrochemical Energy Conversion.

作者信息

Xue Dongping, Zhao Yu, Cao Jianliang, Wang Yan, Li Xiaoning, Ma Tianyi

机构信息

College of Chemistry and Chemical Engineering, Henan Polytechnic University, Jiaozuo, 454000, P. R. China.

College of Safety Science and Engineering, Henan Polytechnic University, Jiaozuo, 454000, P. R. China.

出版信息

Adv Mater. 2025 Sep;37(35):e2504213. doi: 10.1002/adma.202504213. Epub 2025 Jun 17.

DOI:10.1002/adma.202504213
PMID:40528657
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12412009/
Abstract

Dual-atom site catalysts (DASCs) provide more advantages than single-atom systems in improving energy conversions, owing to their unique features. For example, the coupling effect may align the spin of two adjacent dual-atom active centers in parallel or antiparallel via electron exchange interactions, thereby altering reaction mechanisms and overall efficiency. While numerous reviews have explored spin-dependent electrocatalysis, there remains a lack of a comprehensive, spin-focused framework for understanding the catalytic behavior of DASCs. This review emphasizes the role of spin in dual-atom site centers for electrocatalysis research. First, spin fundamentals in electrocatalysts, including spin-selective orbital occupation, spin ordering, and spin coupling, are comprehensively summarized to provide a solid foundation for subsequent discussions. Then, spin engineering strategies of DASCs are reviewed, including manipulating the spin configuration of the central atoms, modulating coordination environments, and tuning metal-support interactions. Next, recent developments in spin engineering of DASCs are reviewed, with a focus on structure-performance relationships. Furthermore, high-throughput screening techniques integrated with machine learning are discussed for developing highly efficient DASCs based on spin engineering. The challenges and opportunities of DASCs and spin engineering are thoroughly discussed to promote the advancement of new energy applications.

摘要

双原子位点催化剂（DASCs）由于其独特的特性，在改善能量转换方面比单原子体系具有更多优势。例如，耦合效应可通过电子交换相互作用使两个相邻双原子活性中心的自旋平行或反平行排列，从而改变反应机理和整体效率。虽然已有众多综述探讨了自旋相关的电催化，但仍缺乏一个全面的、以自旋为重点的框架来理解DASCs的催化行为。本综述强调了自旋在双原子位点中心用于电催化研究中的作用。首先，全面总结了电催化剂中的自旋基本原理，包括自旋选择性轨道占据、自旋排序和自旋耦合，为后续讨论奠定坚实基础。然后，综述了DASCs的自旋工程策略，包括操纵中心原子的自旋构型、调节配位环境和调整金属-载体相互作用。接下来，综述了DASCs自旋工程的最新进展，重点关注结构-性能关系。此外，还讨论了与机器学习相结合的高通量筛选技术，以基于自旋工程开发高效的DASCs。深入探讨了DASCs和自旋工程面临的挑战与机遇，以推动新能源应用的发展。

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