煤表面过氧化物的特征：△SCF和XPS联合研究

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-01-01 DOI:10.1002/sia.7281

Hao Liu, Zenghua Li

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引用次数: 0

摘要

X 射线光电子能谱 (XPS) 广泛用于确定元素和含氧官能团的组成。核心电子结合能（CEBE）的精确测定对于确定煤表面含氧官能团的类型和含量至关重要。我们采用△SCF 方法测定了一系列含氧有机体系的核心电子结合能，其中包括最常见的官能团。有实验值可比较的聚合物表明，该处理方法足以描述 O1s 核心级的 CEBE。因此，这为讨论羰基、羧基和过氧化物等实验值不准确或不可用的官能团的 CEBE (O1s) 提供了坚实的基础。研究结果应用于氧化煤的 XPS 研究。讨论了过氧化物和含氧官能团的变化规律。本文的计算方法和结果可为读者利用 XPS 研究煤表面氧化提供指导。

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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Characterization of peroxide on coal surface: A combined △SCF and XPS study

X-ray photoelectron spectroscopy (XPS) is widely used to determine the composition of elements and oxygen-containing functional groups. Accurate determination of core-electron binding energies (CEBEs) is essential for identifying the types and contents of oxygen-functional groups present on the surface of coal. The △SCF method has been carried out on CEBEs for an extensive series of oxygen-containing organic systems encompassing the most common functionalities. The polymers for which experimental values are available for comparison demonstrate the adequacy of the treatment for describing CEBEs for the O1s core level. Therefore, a sound basis is provided for the discussion of CEBEs (O1s) for functionalities for which experimental values are not accurate or available, such as carbonyl, carboxyl, and peroxide. The results are applied to the XPS study of oxidized coal. The change law of peroxide and oxygen-containing functional groups was discussed. The calculation method and results in this paper can provide a guide for readers to use XPS to study the oxidation of coal surfaces.

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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.