Defect-Driven Intercalation of Alkali Metals in Graphene-Based Materials: A Quantum-Chemical Approach | Sciact - CRIS-system of Boreskov Institute of Catalysis

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

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

Sukhachev R.A. ¹ , Mamonova M.V. ² , Prudnikov P.V. ¹ , Lavrenov A.V. ¹

Affiliations

1	Center of New Chemical Technologies BIC, Boreskov Institute of Catalysis, Omsk, 644040 Russia
2	Dostoevsky Omsk State University, Omsk, 644077 Russia

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.

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 publication_identifier_short.sciact_ihcp_identifier_type

Submitted:	Apr 19, 2025
Accepted:	Sep 22, 2025

publication_identifier.sciact_ihcp_identifier_type:

4521

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