Defect-Driven Intercalation of Alkali Metals in Graphene-Based Materials: A Quantum-Chemical Approach Научная публикация
| Журнал |
Russian Journal of Physical Chemistry A
ISSN: 0036-0244 , E-ISSN: 1531-863X |
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| Вых. Данные | Год: 2025, Том: 99, Номер: 13, Страницы: 3427-3433 Страниц : 7 DOI: 10.1134/S0036024425702917 | ||||
| Ключевые слова | density functional theory, alkali metals, carbon anodes, defects, alkali-ion batteries | ||||
| Авторы |
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| Организации |
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Информация о финансировании (1)
| 1 | Министерство науки и высшего образования Российской Федерации | FWUR-2024-0039 |
Реферат:
DFT modeling of lithium adsorption and intercalation processes was carried out for various con figurations of graphene-like structures containing defects such as single vacancies and nitrogen doping. It was found that vacancies reduce the adsorption energy by forming stable binding centers. In nitrogen-doped sys tems, the adsorption energy remains stable with increasing lithium concentration. Intercalated structures exhibit a decrease in stability with an increasing number of lithium atoms, especially in the case of nitrogen doping, which is accompanied by deformation of the graphene layers.
Библиографическая ссылка:
Sukhachev R.A.
, Mamonova M.V.
, Prudnikov P.V.
, Lavrenov A.V.
Defect-Driven Intercalation of Alkali Metals in Graphene-Based Materials: A Quantum-Chemical Approach
Russian Journal of Physical Chemistry A. 2025. V.99. N13. P.3427-3433. DOI: 10.1134/S0036024425702917
Defect-Driven Intercalation of Alkali Metals in Graphene-Based Materials: A Quantum-Chemical Approach
Russian Journal of Physical Chemistry A. 2025. V.99. N13. P.3427-3433. DOI: 10.1134/S0036024425702917
Даты:
| Поступила в редакцию: | 19 апр. 2025 г. |
| Принята к публикации: | 22 сент. 2025 г. |
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