| Full text | |
| Author(s): |
Lourenco, Tuanan C.
;
Siqueira, Leonardo J. A.
;
Dias, Luis G.
;
Da Silva, Juarez L. F.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | Electrochimica Acta; v. 468, p. 13-pg., 2023-11-10. |
| Abstract | |
In this study, we presented a theoretical investigation focused on the free energy barriers associated with Na+ intercalation in various negative electrode morphologies based on graphite immersed in the [Pyr14][Tf2N] ionic liquid. Additionally, we explored the influence of triglyme on the co-intercalation process. Our findings reveal that larger interlayer distances effectively reduce the energy barrier for sodiation. However, this also promotes the intercalation of [Pyr14]+ ions and decreases the population of sodium-ions within the electrode. We observed the co-intercalation mechanism in all electrode morphologies, but the interlayer distance significantly impacts this behavior. Therefore, using electrode materials with interlayer distances slightly larger than those of graphite shows promise for enhancing Na+ intercalation. Nevertheless, when designing the electrolyte, careful consideration should be given to the size and shape of the cation in the ionic liquid to prevent unintended intercalation events. (AU) | |
| FAPESP's process: | 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Research Grants - Research Centers in Engineering Program |
| FAPESP's process: | 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Multi-user Equipment Program |
| FAPESP's process: | 22/05652-5 - Polarizable force fields for the Investigation of sodium-ion battery materials |
| Grantee: | Tuanan da Costa Lourenço |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |
| FAPESP's process: | 19/23681-0 - From ab initio to continuum methods to the screening of sodium-ion battery materials |
| Grantee: | Tuanan da Costa Lourenço |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |