2D Carbon Allotrope DOD-Graphene for High-Performance Anode in Sodium-Ion Batteries

Sodium-ion batteries (SIBs) have received a lot of interest as prospective next-generation energy storage devices because of their natural abundance, low cost, and widespread availability. Despite these benefits, more electrochemical performance improvements are required to meet the demands of large-scale and high-performance applications. Because the anode is so vital in determining total battery performance, the discovery of appropriate anode materials with high capacity, strong cycling stability, and quick sodium-ion diffusion has become a major research focus for SIB technology. Considering this demand, we investigated Dewar-octa-decagraphene (DOD-graphene) as a potential anode material for SIBs. It consists of ten-, eight-, and four-membered rings. First-principles calculations based on density functional theory were performed to investigate the system. The dynamic and thermal stability of the monolayer is indicated by the phonon spectrum and ab initio molecular dynamics, respectively. The metallic character, which is preserved even after Na adsorption, is revealed by electronic traits. Charge transfer research provides strong evidence for the positive interactions between the adatom and the monolayer. The DOD-graphene monolayer provides the Na atoms with a minimal diffusion barrier of 0.31 eV. Its low voltage of 0.41 V and storage capacity of 893.51 mA h g–1 qualify it as a potential candidate for SIB anodes.