Carbon defects applied to alkali-ion batteries: a density functional theory study

Carbon defects applied to alkali-ion batteries: a density functional theory study Научная публикация

Журнал

Russian Journal of Physical Chemistry A
ISSN: 0036-0244 , E-ISSN: 1531-863X

Вых. Данные

Год: 2025, Том: 99, Номер: 6, Страницы: 1335–1341 Страниц : 7 DOI: 10.1134/S0036024425700694

Ключевые слова

density functional theory, alkali metals, carbon anodes, defects, alkali-ion batteries

Авторы

Sukhachev R.A. ¹

Организации

1	Center of New Chemical Technologies BIC, Boreskov Institute of Catalysis
2	Dostoevsky Omsk State University

Информация о финансировании (1)

Министерство науки и высшего образования Российской Федерации

FWUR-2024-0039

The study investigates the adsorption properties of alkali metals (Li, Na, K) on defective carbon surfaces using density functional theory. Various types of defects are considered, including single vacancies and nitrogen doping. The results demonstrate that the presence of defects significantly enhances the adsorption energy, with nitrogen doping in particular intensifying the interaction with alkali metals. This effect could potentially improve the performance of alkali-ion batteries, enabling higher capacity.

Sukhachev R.A.
Carbon defects applied to alkali-ion batteries: a density functional theory study
Russian Journal of Physical Chemistry A. 2025. V.99. N6. P.1335–1341. DOI: 10.1134/S0036024425700694

Поступила в редакцию:	17 дек. 2024 г.
Принята к публикации:	27 янв. 2025 г.
Опубликована в печати:	15 июн. 2025 г.
Опубликована online:	15 июн. 2025 г.

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