{"title":"Characterization of peroxide on coal surface: A combined △SCF and XPS study","authors":"Hao Liu, Zenghua Li","doi":"10.1002/sia.7281","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":22062,"journal":{"name":"Surface and Interface Analysis","volume":null,"pages":null},"PeriodicalIF":1.6000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface and Interface Analysis","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1002/sia.7281","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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.
期刊介绍：
Surface and Interface Analysis is devoted to the publication of papers dealing with the development and application of techniques for the characterization of surfaces, interfaces and thin films. Papers dealing with standardization and quantification are particularly welcome, and also those which deal with the application of these techniques to industrial problems. Papers dealing with the purely theoretical aspects of the technique will also be considered. Review articles will be published; prior consultation with one of the Editors is advised in these cases. Papers must clearly be of scientific value in the field and will be submitted to two independent referees. Contributions must be in English and must not have been published elsewhere, and authors must agree not to communicate the same material for publication to any other journal. Authors are invited to submit their papers for publication to John Watts (UK only), Jose Sanz (Rest of Europe), John T. Grant (all non-European countries, except Japan) or R. Shimizu (Japan only).
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