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关于低覆盖度下氢在锌表面扩散的密度泛函理论研究。

A DFT study on hydrogen diffusion across zinc surfaces at low coverage.

作者信息

Buga Mihaela, Murariu Teodora, Pioraş-Ţimbolmaş Larisa-Milena, Tripon Carmen, Buimaga-Iarinca Luiza, Morari Cristian

机构信息

National Research and Development Institute for Cryogenic and Isotopic Technologies Rm.Valcea ICSI ENERGY, 4 Uzinei Str., 240050, Rm.Valcea, Romania.

National Institute for Research and Development of Isotopic and Molecular Technologies, 67-103 Donat, 400293, Cluj Napoca, Romania.

出版信息

Sci Rep. 2025 Aug 13;15(1):29770. doi: 10.1038/s41598-025-15064-y.

DOI:10.1038/s41598-025-15064-y
PMID:40804122
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12350840/
Abstract

The mechanism governing hydrogen diffusion on Zn surfaces plays a crucial role in the hydrogen evolution reaction (HER). This reaction is vital for various technological applications, particularly its influence on the cycling stability of aqueous Zn-ion batteries. However, the fundamental relationship between hydrogen diffusion, Zn surface properties, and HER remains unclear. In this study, we investigate the dynamics of hydrogen on Zn surfaces using density functional theory and ab initio molecular dynamics. Molecular dynamics data allow us to estimate the vibrational density of states of adsorbed hydrogen and to calculate the diffusion coefficients. Vibrational data indicate that the vibrational motion parallel to the surface of the hydrogen atom has a similar frequency to that of the surface phonons, suggesting the role of vibrations in the diffusion process; moreover, we calculate the diffusion coefficient on top of a frozen surface and get values that are several orders of magnitude lower than those obtained in the presence of surface phonons, i.e. [Formula: see text] [Formula: see text].

摘要

锌表面氢扩散的控制机制在析氢反应（HER）中起着关键作用。该反应对各种技术应用至关重要，尤其是对水系锌离子电池循环稳定性的影响。然而，氢扩散、锌表面性质和析氢反应之间的基本关系仍不清楚。在本研究中，我们使用密度泛函理论和从头算分子动力学研究了锌表面氢的动力学。分子动力学数据使我们能够估计吸附氢的振动态密度并计算扩散系数。振动数据表明，氢原子平行于表面的振动运动频率与表面声子相似，这表明振动在扩散过程中起作用；此外，我们计算了冻结表面上的扩散系数，得到的值比存在表面声子时获得的值低几个数量级，即[公式：见正文][公式：见正文]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3396/12350840/bd5558f909a4/41598_2025_15064_Fig17_HTML.jpg
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本文引用的文献

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Nanomicro Lett. 2024 Feb 6;16(1):111. doi: 10.1007/s40820-024-01337-0.
2
Recent Advances in Structural Optimization and Surface Modification on Current Collectors for High-Performance Zinc Anode: Principles, Strategies, and Challenges.高性能锌负极集流体的结构优化与表面改性研究进展：原理、策略与挑战
Nanomicro Lett. 2023 Aug 31;15(1):208. doi: 10.1007/s40820-023-01177-4.
3
Zinc-Bromine Rechargeable Batteries: From Device Configuration, Electrochemistry, Material to Performance Evaluation.
锌溴可充电电池：从器件结构、电化学、材料到性能评估
Nanomicro Lett. 2023 Aug 31;15(1):209. doi: 10.1007/s40820-023-01174-7.
4
Nonepitaxial Electrodeposition of (002)-Textured Zn Anode on Textureless Substrates for Dendrite-Free and Hydrogen Evolution-Suppressed Zn Batteries.无外延电沉积（002）织构化锌阳极在无织构基底上用于无枝晶和抑制析氢的锌电池。
Adv Mater. 2023 May;35(21):e2300073. doi: 10.1002/adma.202300073. Epub 2023 Mar 30.
5
Suppressing Hydrogen Evolution via Anticatalytic Interfaces toward Highly Efficient Aqueous Zn-Ion Batteries.通过反催化界面抑制析氢以实现高效水系锌离子电池
ACS Nano. 2023 Feb 28;17(4):3948-3957. doi: 10.1021/acsnano.2c12587. Epub 2023 Feb 6.
6
Interfacial Engineering Strategy for High-Performance Zn Metal Anodes.高性能锌金属负极的界面工程策略
Nanomicro Lett. 2021 Dec 2;14(1):6. doi: 10.1007/s40820-021-00764-7.
7
Translation of metal-phthalocyanines adsorbed on Au(111): from van der Waals interaction to strong electronic correlation.吸附在Au(111)上的金属酞菁的翻译：从范德华相互作用到强电子关联
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8
Electrical energy storage for the grid: a battery of choices.电网的电能存储：电池的选择。
Science. 2011 Nov 18;334(6058):928-35. doi: 10.1126/science.1212741.
9
Interaction of hydrogen with ZnO: surface adsorption versus bulk diffusion.氢气与 ZnO 的相互作用：表面吸附与体相扩散。
Langmuir. 2010 Nov 2;26(21):16278-81. doi: 10.1021/la101369r.