Adsorption structure and properties of Ni/Fe electrodeposition interface: a DFT study

IF 1.9 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-06-02 DOI:10.1088/1361-651x/ad4b4d

Shiqing Yang, Guoxing Liang, Yonggui Huang, Xinhui Hao, Jian Zhao and Ming Lv

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引用次数: 0

Abstract

The density functional theory calculations of the adsorption model of NiCl2, Ni, and Cl on the Fe surface, as well as interface electronic properties, provide theoretical guidance for improving the Ni electrodeposition process. The adsorption properties of these three species on the Fe (100) crystal surface at different coverages, and the adsorption properties of the single Ni on three different crystal surfaces of Fe (100), Fe (110), and Fe (111), were studied through calculations of adsorption energy, charge density, charge occupancy, and DOS. The results indicate that the H sites are the most favorable for the adsorption of Ni and Cl on the Fe (100) surface. T sites, B sites, and H sites are all potential adsorption sites for NiCl2. The order of adsorption strength is Ni > Cl > NiCl2. In response to changes in charge, the adsorption effect exhibits a negative correlation with surface coverage. In addition, the hybridization of Ni’s 3d orbitals, Cl’s 3p orbitals, and Fe’s 3d orbitals changes the distribution of the interface charge, resulting in an increase of the charge in the Fe surface. Ni exhibits better adsorption performance on Fe (100) surface, driven by the lattice structure, surface electron configuration, and Ni–Fe atomic interactions.

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镍/铁电沉积界面的吸附结构和特性：DFT 研究

密度泛函理论计算了NiCl2、Ni和Cl在铁表面的吸附模型以及界面电子特性，为改进Ni电沉积工艺提供了理论指导。通过计算吸附能、电荷密度、电荷占位和 DOS，研究了这三种物质在不同覆盖度的 Fe (100) 晶面上的吸附特性，以及单个 Ni 在 Fe (100)、Fe (110) 和 Fe (111) 三种不同晶面上的吸附特性。结果表明，H 位点最有利于 Ni 和 Cl 在 Fe (100) 表面的吸附。T 位点、B 位点和 H 位点都是 NiCl2 的潜在吸附位点。吸附强度的顺序为 Ni > Cl > NiCl2。针对电荷的变化，吸附效应与表面覆盖率呈负相关。此外，Ni 的 3d 轨道、Cl 的 3p 轨道和 Fe 的 3d 轨道的杂化改变了界面电荷的分布，导致 Fe 表面的电荷增加。受晶格结构、表面电子构型和镍-铁原子相互作用的影响，镍在铁（100）表面表现出更好的吸附性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Modelling and Simulation in Materials Science and Engineering 工程技术-材料科学：综合

CiteScore

3.30

自引率

5.60%

发文量

审稿时长

1.7 months

期刊介绍： Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.