多孔银和 Ag-TM 纳米结构氧还原反应机理的第一性原理研究

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2024-08-23 DOI:10.1016/j.ssc.2024.115665

Kejiang Fu , Jingjing Wu , Xin Tang

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引用次数: 0

摘要

多孔银具有良好的电子传导性，是典型的氧还原反应（ORR）催化剂之一。为了研究多孔银的氧还原反应机理，利用密度泛函理论确定了多孔银的弛豫结构和详细的部分态密度。在多种可能的活性位点中，多孔银的过电位为 0.50 V，优于 Ag (111) 的 0.62 V。此外，过渡金属的引入改变了催化剂表面的电荷分布，从而提高了催化性能。通过研究掺杂过渡金属与 ORR 中间体之间的协同效应，有助于开发出活性更高、稳定性更好的催化剂。

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A first principles study of the oxygen reduction reaction mechanism on porous Ag and Ag-TM nanostructure

Porous Ag has good electron conductivity and is one of the typical oxygen reduction reaction(ORR) catalysts. In order to investigate the mechanism of porous Ag for ORR, the relaxed structure and detailed partial density of states are determined using density-functional theory. Among multiple possible active sites, the overpotential of porous Ag is 0.50 V, which is better than that of Ag (111) at 0.62 V. After doping Pt and Pd, the overpotentials are 0.47 V and 0.49 V, respectively. Furthermore, the introduction of a transition metal has led to changes in the charge distribution on the catalyst surface, which has resulted in improved catalytic performance. By investigating the synergistic effects between doped transition metals and ORR intermediates, this can facilitate the development of catalysts with higher activity and better stability.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.