h-MBenes: Promising Two-Dimensional Material Family for Room-Temperature Antiferromagnetic and Hydrogen Evolution Reaction Applications.
ACS Appl Mater Interfaces
; 16(5): 5792-5802, 2024 Feb 07.
Article
em En
| MEDLINE
| ID: mdl-38265992
ABSTRACT
Recently, a new class of two-dimensional (2D) hexagonal transition-metal borides (h-MBenes) was discovered through a combination of ab initio predictions and experimental studies. These h-MBenes are derived from ternary hexagonal MAB (h-MAB) phases and have demonstrated promising potential for practical applications. In this study, we conducted first-principles calculations on 15 h-MBenes and identified four antiferromagnetic metals and 11 electrocatalysts for the hydrogen evolution reaction (HER). Notably, the h-MnB material exhibited a remarkable Néel temperature of 340 K and a high magnetic anisotropy energy of 154 µeV/atom. Additionally, the hydrogen adsorption Gibbs free energies (ΔGH*) for h-ZrBO, h-MoBO, and h-Nb2BO2 are close to the ideal value of 0 eV, indicating their potential as electrochemical catalysts for HER. Further investigations revealed that the electronic structure, Néel temperature, and HER activity of the studied h-MBenes can be tuned by applying biaxial strains. These findings suggest that h-MBenes have wide-ranging applicability in areas such as antiferromagnetic spintronics, flexible electronic devices, and electrocatalysis, thereby expanding the potential applications of 2D transition-metal borides.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
ACS Appl Mater Interfaces
Assunto da revista:
BIOTECNOLOGIA
/
ENGENHARIA BIOMEDICA
Ano de publicação:
2024
Tipo de documento:
Article