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Difference in deprotonation for oxygen-containing groups on sp2 and sp3 carbonsстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 14 октября 2021 г.
- Авторы: Vervald Alexey, Kozhushnyi Kirill, Dolenko Tatiana
- Журнал: Fullerenes, Nanotubes and Carbon Nanostructures
- Том: 30
- Номер: 1
- Год издания: 2022
- Издательство: Taylor & Francis
- Местоположение издательства: United Kingdom
- Первая страница: 106
- Последняя страница: 112
- DOI: 10.1080/1536383x.2021.1986014
- Аннотация: Does the hybridization of the surface of carbon nanoparticles (CNPs) affect the properties of the surface carboxyl and hydroxyl groups and the features of their deprotonation in water? To answer these questions in this work the structures of graphite-and diamond-like carbon cells with OH and COOH groups optimized by the DFT method were studied. It was found that in the same suspensions the OH and COOH groups deprotonate easier being on carbon with sp2 hybridization rather than sp3. Theoretical estimates have shown that in aqueous suspensions of CNPs, “isolated” carboxyl COOH groups on sp2/sp3 hybridized carbon sites have pKa in the ranges of 3.5–4.5/4.5–5, and the hydroxyl OH groups – in the ranges of 8.5–10/15–18, respectively. The conclusions made on the basis of theoretical calculations about the features of deprotonation of surface groups of CNPs are experimentally confirmed by the changes of the zeta-potentials of oxidized detonation nanodiamonds with the change of the pH of the environment.
- Добавил в систему: Вервальд Алексей Михайлович