T-graphene monolayer as high-performance anode for Cs-ion batteries: A DFT study

Abstract

Within the current work, T-graphene (TGR), a form of carbon with tetragonal symmetry, was evaluated as a potential anodic nanomaterial for cesium ion batteries (CIBs) because of its exceptional electrical characteristics. The DFT was used for the sake of assessing the behaviour of adhesion, the transport of charges, and anodic attributes of TGR. The current research identified the most favourable sites for the adhesion of Cs atoms onto TGR, revealing that the bridge site and octagonal hollow site demonstrated significant adhesion capabilities, with an energy of approximately −1.66 eV. A notable amount of charge transport (about 0.64 (Hirshfeld)) occurred from Cs atoms to the TGR. The specific capacity for CIBs was substantially great, reaching around 549.18 mAh/g, while the average OCV for Cs was 0.48 V. Consequently, it is posited that TGR is capable of serving as a superhigh-capacity anodic nanomaterial in CIBs.