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Rational design of superior catalysts from topological semimetals with nontrivial energy window

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Abstract

Materials featuring topological energy bands and nontrivial surface states hold significant promise in unlocking unprecedented opportunities for innovating electrocatalytic mechanism. However, it remains a challenge to realize superior topological catalysts which can carry both high catalytic activity and excellent catalytic stability. Here, we propose that a family of Ni-based binary materials hosting fantasying topological conjunct-nodal-point state and a large nontrivial energy window (NEWD) represents an ideal choice for such superior topological catalysts in hydrogen evolution reaction. The presence of conjunct-nodal-points ensures long Fermi arcs on the surface, thereby enabling an extremely high catalytic activity. The NEWD plays a crucial role in stabilizing the high catalytic activity against external perturbations, such as strain and electron/hole injection. The roles for conjunct-nodal-points and NEWD are substantiated by the observable weakening of catalytic performance during topological phase transitions, which result in the removal of the conjunct-nodal-points, NEWD and their corresponding long Fermi arcs. Our work unveils a hidden mechanism and opens a feasible route for developing superior quantum catalysts from novel topology point of view.

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摘要

具有拓扑能带和非平庸表面态的材料，在创新电催化机制方面具有重要潜力。然而，当前实现既具有高催化活性又具有优异催化稳定性的超级拓扑催化剂仍是一个挑战。本文基于一族镍基二元材料体系，提出一类具有奇异共轭拓扑结点和大非平庸能量窗口的拓扑半金属，可作为析氢反应中这种超级拓扑催化剂的理想选择。共轭节点的存在确保材料表面上存在着长费米弧，从而实现了极高的催化活性。非平庸能量窗口在稳定高催化活性方面发挥关键作用，可以抵抗来自外部扰动（如应变和电子/空穴注入）的影响。共轭节点和非平庸能量窗口的作用通过观察在拓扑相变期间催化性能的明显减弱得以证实（拓扑相变导致共轭节点、非平庸能量窗口及其相应的长费米弧被移除）。本工作揭示了一种隐藏的催化机制，并从新的拓扑视角打开了开发优越量子催化剂的可行途径。.

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Acknowledgements

This study was financially supported by the National Natural Science Foundation of China (No. 12274112). The work is also funded by the Overseas Scientists Sponsorship Program of Hebei Province (No. C20210330), the State Key Laboratory of Reliability and Intelligence of Electrical Equipment of Hebei University of Technology (No. EERI_PI2020009), and S&T Program of Hebei (No. 225676163GH)

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  1. Key Laboratory of Reliability and Intelligence of Electrical Equipment, School of Materials Science and Engineering Manufacturing, Hebei University of Technology, Tianjin, 300130, China

    Min Zhao, Li-Rong Wang, Wei Liu, Ming-Hang Li, Ying Liu, Xue-Fang Dai, Guo-Dong Liu & Xiao-Ming Zhang

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  1. Min Zhao
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Zhao, M., Wang, LR., Liu, W. et al. Rational design of superior catalysts from topological semimetals with nontrivial energy window. Rare Met. 43, 1956–1964 (2024). https://doi.org/10.1007/s12598-023-02574-9

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