Inhibition Behavior for the Oxidation of Si‐Doped Fe3O4: A Combined Ab Initio Molecular Dynamics and Experimental Study

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-09-04 DOI:10.1002/srin.202300768

Yaozu Wang, Xurui Liu, Ren Wang, Huiqing Jiang, Lisi Lu, Kaifa Zhang, Kexin Jiao, Fangyu Guo

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Abstract

The magnetite oxidation process involves magnetite surface adsorption and O2 dissociation, and the presence of impurity elements such as silicon inevitably affects the magnetite surface adsorption process. To explore and analyze the surface adsorption and oxidation behaviors of silicon‐doped Fe3O4, thermogravimetric experiments and density functional theory methods are used to investigate the physicochemical properties of this material during magnetite oxidation. The results of experiments show that with the increase of SiO2 content, the peaks of the oxidation reaction gradually migrate to the high‐temperature region, the initial oxidation temperature of the mineral increases, and the average oxidation rate decreases. The results of calculations show that when the surface system is doped with Si atoms, the relaxation time of the adsorption and dissociation of oxygen on the surface is prolonged, and the presence of Si isomerization tends to stabilize the crystal lattice structure, reduce the migration of ions, and decrease the mineral's oxidizing properties.

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掺杂硅的 Fe3O4 氧化抑制行为：Ab Initio 分子动力学与实验相结合的研究

磁铁矿氧化过程涉及磁铁矿表面吸附和 O2 解离，硅等杂质元素的存在不可避免地影响磁铁矿表面吸附过程。为了探索和分析掺硅 Fe3O4 的表面吸附和氧化行为，采用热重实验和密度泛函理论方法研究了该材料在磁铁矿氧化过程中的物理化学性质。实验结果表明，随着 SiO2 含量的增加，氧化反应的峰值逐渐向高温区迁移，矿物的初始氧化温度升高，平均氧化速率降低。计算结果表明，当表面体系掺杂 Si 原子时，氧在表面吸附和解离的弛豫时间延长，Si 异构的存在使晶格结构趋于稳定，离子迁移减少，矿物的氧化性降低。

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

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.