Exploring polycyclic aromatic hydrocarbons for sodium- and potassium-ion battery anodes: a DFT approach

Key Points

• To investigate the potential of polycyclic aromatic hydrocarbons as organic anode materials for sodium- and potassium-ion batteries using density functional theory.
• Utilized density functional theory (DFT) to analyze sodium and potassium complexes of polycyclic aromatic hydrocarbons.
• Evaluated the performance of these complexes as anode materials for battery applications.
• Compared theoretical results against existing materials for battery efficiency.
• Polycyclic aromatic hydrocarbons showed promising characteristics for high-performance organic anodes.
• Sodium and potassium complexes exhibited favorable energy profiles and stability metrics.
• Performance metrics indicate potential advantages over traditional battery materials.