Topological Quantum Materials for Enhanced Hydrogen Evolution: Role of Bulk Band Structures in Pd-Based Alloys

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-10-03 DOI:10.1039/d5cp02339d

Meixia Su, Yuhao Zhang, Youshun Wang, Shuocheng Qiu, Yu Zhao, Xin Chen, Yan Ding, Kun Tao, Erqing Xie, Zhenxing Zhang

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引用次数: 0

Abstract

Topological quantum materials (TQMs) have emerged as ideal materials for energy conversion and storage, particularly topological semimetals, featuring ultra-high electron mobility and abundant topological emergent particles (such as nodes, node lines, and node surfaces), demonstrates great potential in hydrogen evolution reaction (HER). Recent studies have emphasized the role of topological surface states (TSSs) in catalysis; however, the influence of bulk band structures remains underexplored. In this work, the Pd alloys with transition metals (Pd3M, M=Sn, In, Ni) were investigated and reveal that the bulk topological band crossings near the Fermi level (Pd3Sn) optimize the adsorption of hydrogen intermediates, significantly enhancing HER performance, as evidenced by the lower the adsorption free energy of hydrogen (ΔGH) and overpotential (36 mV) and a smaller Tafel slope (23 mV dec⁻¹). This work provides crucial theoretical insights and design principles for developing highly active topological semimetal catalysts.

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增强析氢的拓扑量子材料：体带结构在pd基合金中的作用

拓扑量子材料（TQMs）已成为能量转换和存储的理想材料，特别是拓扑半金属材料，具有超高的电子迁移率和丰富的拓扑涌现粒子（如节点、节点线和节点表面），在析氢反应（HER）中显示出巨大的潜力。近年来的研究强调了拓扑表面态（tss）在催化中的作用；然而，体带结构的影响仍未得到充分的研究。在这项工作中，研究了过渡金属（Pd3M， M=Sn, In, Ni）的Pd合金，发现在费米能级附近（Pd3Sn）的体积拓扑带交叉点优化了氢中间体的吸附，显著提高了HER性能，证明了氢的吸附自由能（ΔGH）和过电位（36 mV）较低，塔菲尔斜率（23 mV dec⁻¹）较小。这项工作为开发高活性拓扑半金属催化剂提供了重要的理论见解和设计原则。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.