Irida-graphene as a high-performance anode for sodium batteries
Clean energy storage is in the spotlight of the scientific community, as is the development of alternatives to the negative impact of conventional lithium-based batteries; therefore, sodium-ion batteries (SIBs) have emerged due to the abundant Na resources. In this sense, the performance of irida-gr...
| Autores: | , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2024 |
| País: | Brasil |
| Institución: | Universidade Estadual Paulista (UNESP) |
| Repositorio: | Repositório Institucional da UNESP |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.unesp.br:11449/300270 |
| Acceso en línea: | http://dx.doi.org/10.1016/j.est.2024.114637 https://hdl.handle.net/11449/300270 |
| Access Level: | acceso abierto |
| Palabra clave: | 2D materials Battery DFT Irida-graphene SIBs 2d material Clean energy Density-functional-theory Graphenes High-performance anodes Scientific community Sodium battery Sodium ion batteries |
| Sumario: | Clean energy storage is in the spotlight of the scientific community, as is the development of alternatives to the negative impact of conventional lithium-based batteries; therefore, sodium-ion batteries (SIBs) have emerged due to the abundant Na resources. In this sense, the performance of irida-graphene (IG), a 2D carbon allotrope with metallic character, and geometrically formed by 3-, 6- and 8- carbon rings, is computationally investigated for Na storage by density functional theory (DFT) simulations. The maximum Na capacity in the IG is 24 atoms, a ratio of 1 Na to 2C (1:2), with adsorption energies from −1.42 eV (single Na) to −0.38 eV (24 Na), demonstrating its electrochemical stability. The Na mobility was analyzed, indicating a high diffusion rate (3.11 × 10−5 cm2/s at 300 K) associated with a very small diffusion barrier (0.09 eV). The operating open circuit voltage (OCV) ranges from 0.32 to 1.42 V, which is suitable for a safety battery application. Finally, the Na storage capacity is 1022 mAhg−1, surpassing many commercial anodes and competitive with other structures. The results highlight the IG potential as an effective and safe anode material for SIBs. |
|---|