Exploring the potential of graphene oxide frameworks as anode materials for Na-ion batteries applications: a density functional theory study

This study explores the potential applications of graphene oxide frameworks (GOFs) in Na-ion batteries using density functional theory calculations. The GOF's graphene layers are linked by benzenediboronic acid pillars. Ab-initio molecular dynamics simulations demonstrate the thermal stability of the structures. The study calculates adsorption and barrier energy, storage capacity, and open-circuit voltage. The results predict the high mobility of Na in GOF due to the low energy barrier. The layered structure of GOF enables the intercalation of Na-ions. GOF has a Na storage capacity of 947 mAh/g in the form of Na₂₁C₃₆, which is higher than the reported values for graphite and some other two-dimensional carbon-based materials. The transition from semiconductor to metal, which is an essential condition for the diffusion of ions within the anode material, occurs after Na adsorption. Therefore, GOFs are a promising anode material with high efficiency for Na-ion batteries.