| Texto completo | |
| Autor(es): |
Martins, Nicolas F.
;
Laranjeira, Jose A.
;
Sambrano, Julio R.
Número total de Autores: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | FLATCHEM; v. 53, p. 10-pg., 2025-09-01. |
| Resumo | |
The performance of the newly designed octagonal-distorted two-dimensional (2D) material, named OCDgraphene, as an anode for sodium-ion batteries (SIBs) is systematically studied using density functional theory (DFT) simulations. The OCD-graphene monolayer exhibits robust dynamic and thermal stability, confirmed by phonon dispersion and ab initio molecular dynamics (AIMD) calculations. This structure shows a significant mechanical response, following the Born-Huang stability criteria. The single Na atom preferentially binds to the octagonal-distorted ring of OCD-graphene with an adsorption energy (Eads) of-1.64 eV. Full sodiation results (24 Na atoms) yielding a remarkable capacity of 1339 mAh/g, superior to many traditional anode materials. The Eads ranges from-1.49 eV to-0.58 eV, indicating favorable Na interaction with the sheet and suitable charge transfer. AIMD simulations confirm the stability of the system at 300 K. Additionally, Na mobility across OCDgraphene is facilitated by a low migration barrier of 0.12 eV and a high diffusion rate (D ti 9.72 x 10-3). The electrochemical stability of the Na electrode is verified within a suitable open circuit voltage range (1.49-0.40 V). These findings highlight the potential of OCD-graphene as a high-performance anode material for SIBs, paving the way for further research. (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: | 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais |
| Beneficiário: | Elson Longo da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |
| 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 |