Defect-Driven Intercalation of Alkali Metals in Graphene-Based Materials: A Quantum-Chemical Approach Full article
| Journal |
Russian Journal of Physical Chemistry A
ISSN: 0036-0244 , E-ISSN: 1531-863X |
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| Output data | Year: 2025, Volume: 99, Number: 13, Pages: 3427-3433 Pages count : 7 DOI: 10.1134/S0036024425702917 | ||||
| Tags | density functional theory, alkali metals, carbon anodes, defects, alkali-ion batteries | ||||
| Authors |
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| Affiliations |
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Funding (1)
| 1 | Ministry of Science and Higher Education of the Russian Federation | FWUR-2024-0039 |
Abstract:
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.
Cite:
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
Dates:
| Submitted: | Apr 19, 2025 |
| Accepted: | Sep 22, 2025 |
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