|
ИСТИНА |
Войти в систему Регистрация |
ФНКЦ РР |
||
First-principles investigation of interaction between the atomic oxygen species and carbon nanostructuresстатья
- Авторы: Polynskaya Yulia G., Matsokin Nikita A., Sinitsa Alexander S., Knizhnik Andrey A., Potapkin Boris V.
- Журнал: Carbon Trends
- Том: 9
- Год издания: 2022
- Издательство: Elsevier B.V.
- Местоположение издательства: Netherlands
- Первая страница: 100201
- DOI: 10.1016/j.cartre.2022.100201
- Аннотация: In this work we perform a systematic theoretical study of oxidation process of different carbon nanomaterials by atomic oxygen. In order to understand the atomistic mechanism of interaction between atomic oxygen and carbon nanostructures and to explain experimental results on their oxygen treatment, first-principles calculations were performed. Influence of spin state of the atomic oxygen on its interaction with different carbon nanostructures (finite size graphene flake, carbon nanotube, fullerene, diamondoid) was investigated. We found that the structure and stability of the adsorption complexes are determined by the oxygen spin state and depend on the carbon nanostructure morphology and hybridization. The atomistic mechanisms of chemical transformations driven by high local oxygen coverage, such as CO/CO2 desorption and graphene unzipping, were investigated. Calculated barriers of CO2 desorption allow to explain experimental data on thermal reduction of the oxidized carbon structures. In case of graphene, competition between channels resulting in CO2 desorption and plane unzipping was observed. We found that for the temperatures ~400 K and lower unzipping process is favorable, since CO2 desorption precursor formation proceeds through higher activation barrier (1.3 eV) and requires temperatures above 450 K.
- Добавил в систему: Мацокин Никита Алексеевич