| Texto completo | |
| Autor(es): |
Martins, Nicolas F.
;
Abdullahi, Yusuf Zuntu
;
Laranjeira, Jose A. S.
;
Sambrano, Julio R.
Número total de Autores: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | SURFACES AND INTERFACES; v. 72, p. 10-pg., 2025-09-01. |
| Resumo | |
Lithium-sulfur (Li-S) cells are a promising alternative to traditional batteries due to their high energy density and versatility. However, anchoring materials are essential to enhance electrochemical performance and prevent the shuttle effect caused by lithium polysulfides (LiPS). This study investigates the potential of the metallic Irida-graphene monolayer as an efficient host material for trapping Li2Sx/S8 (x = 1, 2, 4, 6, 8) molecules, using density functional theory (DFT) simulations. The results reveal strong binding between LiPS and Irida-graphene, with adsorption energies ranging from-0.64 to-2.13 eV, accompanied by significant charge transfer, especially for Li2S (+0.951e) and Li2S2 (+0.677e). Density of states (DOS) analysis shows that the Irida-graphene structure maintains its high conductivity after LiPS adsorption, which is crucial for stable battery performance. Furthermore, the study examines the migration of Li2S on Irida-graphene, with calculations indicating rapid diffusion. These findings highlight the potential of Irida-graphene as a promising anchoring material for Li-S batteries, offering an efficient solution to enhance battery performance. (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 |