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

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 Neel temperature of 340 K and a high magnetic anisotropy energy of 154 mu eV/atom. Additionally, the hydrogen adsorption Gibbs free energies (Delta G(H*)) 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, Neel 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.