h-MBenes: Promising Two-Dimensional Material Family for Room-Temperature Antiferromagnetic and Hydrogen Evolution Reaction Applications

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 Neél temperature of 340 K and a high magnetic anisotropy energy of 154 μeV/atom. Additionally, the hydrogen adsorption Gibbs free energies (ΔG H* ) for h-ZrBO, h-MoBO, and h-Nb 2 BO 2 are close to the ideal value of 0 eV, indicating their potential as electrochemical catalysts for HER. Further investigations revealed that the electronic structure, Neél 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.

Novel Two-Dimensional MBenes: Synthesis, Properties, and Energy Storage and Electrocatalytic Applications of Two-Dimensional Metal Borides

“…Further analysis reveals that the electronic structure, Néel temperature, and HER activity of these designed h-MBenes can be tuned by applying biaxial strains. These results highlight the wide-ranging applicability of h-MBenes in various fields such as flexible electronic devices, antiferromagnetic spintronics, and electrocatalysis, thus expanding the opportunities for utilizing 2D transition-metal borides …”

“…Hydrogen evolution reaction approach of h-Mbene. Reproduced with permission from ref . Copyright © 2024 American Chemical Society.…”

Rational design of 2D Janus P3m1 M2N3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

“…9–11 In these 2D Janus structures, numerous fascinating properties have been discovered as a result of the polarization effect and symmetry breaking, including the magnetoelectric effect, 12 strengthened piezoelectric effects, 13 the Rashba effect, 14 formation of dipolar excitons, 15 and promising photocatalytic and electrocatalytic performance. 16–19…”