Xing Wang, Gbemi Abass, Jiajia Wang, Dan Song and Aibin Ma
{"title":"A comparative DFT study of HCHO decomposition on different terminations of the Co3O4(110) surface†","authors":"Xing Wang, Gbemi Abass, Jiajia Wang, Dan Song and Aibin Ma","doi":"10.1039/D4DT01068J","DOIUrl":null,"url":null,"abstract":"<p >Density functional theory calculations have been performed to compare the HCHO decomposition on Co<small><sub>3</sub></small>O<small><sub>4</sub></small>(110)-A and (110)-B terminations. The results showed that the energy barriers of the two C–H bond cleavages of HCHO on the (110)-A termination were lower than those on the (110)-B termination, suggesting that the (110)-A termination had stronger HCHO decomposition ability than the (110)-B termination. Electronic structures revealed that the stronger HCHO decomposition ability of the (110)-A termination might be ascribed to the strong covalent bond between HCHO and the (110)-A termination, as well as the higher d-band center of Co<small><sup>3+</sup></small> ions on the (110)-A termination. Furthermore, we proposed that the preparation of Co<small><sub>3</sub></small>O<small><sub>4</sub></small> under oxygen-rich growth conditions was beneficial to HCHO decomposition because the (110)-A termination was more stable under oxygen-rich conditions.</p>","PeriodicalId":71,"journal":{"name":"Dalton Transactions","volume":null,"pages":null},"PeriodicalIF":3.5000,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Dalton Transactions","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/dt/d4dt01068j","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
Abstract
Density functional theory calculations have been performed to compare the HCHO decomposition on Co3O4(110)-A and (110)-B terminations. The results showed that the energy barriers of the two C–H bond cleavages of HCHO on the (110)-A termination were lower than those on the (110)-B termination, suggesting that the (110)-A termination had stronger HCHO decomposition ability than the (110)-B termination. Electronic structures revealed that the stronger HCHO decomposition ability of the (110)-A termination might be ascribed to the strong covalent bond between HCHO and the (110)-A termination, as well as the higher d-band center of Co3+ ions on the (110)-A termination. Furthermore, we proposed that the preparation of Co3O4 under oxygen-rich growth conditions was beneficial to HCHO decomposition because the (110)-A termination was more stable under oxygen-rich conditions.
期刊介绍:
Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant.