| Texto completo | |
| Autor(es): |
Martins, Nicolas F.
;
Laranjeira, Jose A. S.
;
Aparicio-Huacarpuma, Bill D.
;
Ribeiro Junior, Luiz A.
;
Sambrano, Julio R.
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry C; v. 129, n. 37, p. 10-pg., 2025-09-08. |
| Resumo | |
Recent advances in two-dimensional materials have garnered increasing attention due to their potential in energy storage technologies, particularly as promising candidates for anodes in lithium and sodium-ion batteries. Among these materials, transition metal carbo-chalcogenides stand out by merging the structural stability of MXenes with the rich electronic properties of TMDs. In this work, we investigate the potential of the recently synthesized 2D Ta2Se2C monolayer as an anode material for Li- and Na-ion batteries using density functional theory (DFT) simulations. Structural, electronic, mechanical, and optical analyses show that Ta2Se2C is metallic, isotropic, and thermally stable. Adsorption studies reveal strong interactions between Li/Na atoms and the surface, along with favorable diffusion barriers of 0.26 and 0.11 eV, respectively. Theoretical storage capacities reach up to 404 mAh/g for both ions through a multilayer adsorption mechanism. The open-circuit voltage (OCV) remains positive across all stages of adsorption, averaging 0.34 V (Li) and 0.26 V (Na). Ab initio molecular dynamics (AIMD) simulations confirm that the fully lithiated and sodiated structures remain thermally stable. Overall, our findings highlight 2D Ta2Se2C as a competitive option for future high-performance anode materials in rechargeable battery technologies, motivating new theoretical and experimental investigations. (AU) | |
| 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 |
| 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 |