Defect-Driven Intercalation of Alkali Metals in Graphene-Based Materials: A Quantum-Chemical Approach

DFT modeling of lithium adsorption and intercalation processes was carried out for various configurations 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 systems, 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.