| Texto completo | |
| Autor(es): |
Martins, Nicolas F.
;
Mapasha, R. E.
;
Fwalo, C.
;
Elaggoune, Warda
;
Laranjeira, Jose. A. S.
;
Sambrano, Julio R.
Número total de Autores: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS; v. 728, p. 8-pg., 2025-10-24. |
| Resumo | |
Two-dimensional transition metal carbo-chalcogenides (TMCCs), a recently synthesized class of 2D materials combining the advantages of transition metal dichalcogenides (TMDs) and MXenes, hold great promise for energy storage applications. Here, using first-principles calculations, we demonstrate that the Nb2S2C monolayer-a prototypical TMCC-serves as a multifunctional sulfur host and electrocatalyst for lithium-sulfur batteries (LiSBs). Metallic Nb2S2C exhibits strong chemisorption toward lithium polysulfides (Li2Sx, x = 1, 2, 4, 6, 8) with adsorption energies from-0.79 to-3.25 eV, exceeding their affinities for DOL/DME electrolytes and ensuring efficient polysulfide immobilization. Charge density difference analysis reveals substantial interfacial charge transfer, especially for Li2S (+1.20e), enhancing electrical coupling. Catalytic activity evaluation via Gibbs free energy profiles shows low overpotentials for sulfur evolution (2.57 V) and sulfur reduction (1.89 V), accelerating redox kinetics. Moreover, Nb2S2C enables Li2S decomposition with a small kinetic barrier of 0.45 eV, promoting fast charge-discharge cycles and mitigating active material loss. These results highlight Nb2S2C as a next-generation TMCC-based cathode additive that unites polysulfide anchoring with high catalytic efficiency, offering a viable pathway toward high-performance Li-S batteries. (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 |