Beyond Lithium-Ion Batteries: Are Effective Electrodes Possible for Alkaline and Other Alkali Elements? Exploring Ion Intercalation in Surface-Modified Few-Layer Graphene and Examining Layer Quantity and Stages

Abstract: In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in few-layer graphene (FLG), which is vital as we move beyond lithium-ion batteries. Alternatives such as sodium and potassium, which are more abundant on Earth, appear promising, but thorough studies on how these ions insert into electrodes in stages are still needed. Our research focuses on the initial three alkali (Li, Na, K) and alkaline (Be, Mg, Ca) earth metals. Using Density Functional Theory (DFT) with advanced calculations, we've investigated how these ions interact with modified graphene at various stages of insertion. This method provides more precise electrical data and has helped us understand the complex interactions involved. Specifically, we found a new site for ion insertion that is energetically favorable. We also explored how modifying the graphene surface affects ions of different sizes and charges and examined how the number of graphene layers influences these interactions. Our discoveries are crucial for developing new materials that could replace lithium-ion batteries and provide a foundation for adjusting electrical properties in battery design through ion staging and surface modifications.