Storage and diffusion of Na/K ions on the dodecanophene: A computational approach

Two-dimensional (2D) carbon materials are promising anode candidates for post-lithium-ion batteries (LIBs) such as sodium-ion batteries and potassium-ion batteries (SIBs and PIBs). This study uses density functional theory (DFT) and ab-initio molecular dynamics to evaluate dodecanophene, a new 2D carbon allotrope, as an anode for SIBs and PIBs. The material is metallic, ensuring excellent conductivity for redox reactions on the electrode surface. Adsorption energies are more favorable for K than Na, with physical interactions promoting stable charge–discharge cycling. Crucially, dodecanophene exhibits ultra-low diffusion barriers of 0.24[Formula: see text]eV for Na ion and 0.10[Formula: see text]eV for K ion, providing ultra-fast charging technology. It delivers high theoretical capacities of 837.53[Formula: see text]mAh/g for PIBs and 139.89[Formula: see text]mAh/g for SIBs, with suitable average voltages of 0.60[Formula: see text]V and 0.62[Formula: see text]V, respectively. These outstanding properties, particularly the superior potassium storage performance and position of metallic dodecanophene, act as an exceptionally promising anode for high-power PIBs.