Two-dimensional (2D) carbon materials are promising anode candidates for post-lithium-ion batteries, such as sodium- and potassium-ion batteries (SIBs and PIBs). This study uses density functional theory (DFT-D3) and abinitio molecular dynamics (AIMD) 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 eV for Na ion and 0.10 eV for K ion, providing ultra-fast charging technology. It delivers high theoretical capacities of 837.53 mAh/g for PIBs and 139.89 mAh/g for SIBs, with suitable average voltages of 0.60 V and 0.62 V, respectively. These outstanding properties, particularly the superior potassium storage performance, position metallic dodecanophene as an exceptionally promising anode for high-power PIBs.
Amin et al. (Thu,) studied this question.