| Texto completo | |
| Autor(es): |
Martins, Nicolas F.
;
Elaggoune, Warda
;
Laranjeira, Jose. A. S.
;
Abdullahi, Yusuf Zuntu
;
Sambrano, Julio R.
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | FLATCHEM; v. 52, p. 10-pg., 2025-07-01. |
| Resumo | |
Mitigating the shuttle effect induced by lithium polysulfides (LiPSs) is essential for improving the performance of lithium-sulfur (Li-S) batteries. In this study, we employ density functional theory (DFT) to investigate the suitability of a metallic pentagonal PBN (penta-PBN) monolayer as an anchoring material for S8 and Li2Sx species (x = 1, 2, 4, 6, 8). The penta-PBN surface exhibits strong adsorption toward LiPSs, with binding energies ranging from-0.74 to-5.21 eV, and notable charge transfer, particularly for Li2S8 (-0.821e) and Li2S6 (-0.883e), indicative of chemisorption. Density of states (DOS) analysis confirms that penta-PBN retains its metallic character upon adsorption, ensuring continuous electron transport. Furthermore, nudged elastic band (NEB) calculations reveal low diffusion barriers for Li and Li2S, highlighting excellent ionic mobility. These results underscore the promise of penta-PBN as a robust anchoring platform for next-generation Li-S battery cathodes. (AU) | |
| Processo FAPESP: | 22/16509-9 - Simulações computacionais de heteroestruturas baseadas em dicalcogenetos metálicos de transição, MXenos e novos alótropos do carbono |
| Beneficiário: | José Artigas dos Santos Laranjeira |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |
| Processo FAPESP: | 24/05087-1 - Funcionalização na superfície de Mxenes de carbetos e nitretos para o armazenamento de hidrogênio |
| Beneficiário: | Nicolas Ferreira Martins |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |