Single-Atom-Catalyst-Implanted MBenes as Efficient Electrocatalysts for Hydrogen Evolution Reaction as Realized through Computational Screening

Abstract

Single-atom catalysts (SACs) are being identified as the best alternative electrocatalysts for the hydrogen evolution reaction (HER) in water electrolysis. These catalysts, when anchored/implanted on two-dimensional (2D) materials, offer enhanced reactivity, selectivity, and stability toward sustainable and efficient hydrogen production. The present work establishes the potential of SACs implanted on 2D materials, viz., MBenes, using computational methods based on density functional theory. Transition metals (TMs) are screened as SACs embedded in 1T and 2H Mo 2 B phases to evaluate their HER activity. Our results show that an embedded single TM can tune the hydrogen adsorption with a volcano-like tendency, and Ni-Mo 2 B stands out with an optimal Gibbs free energy of −0.003 eV for the 1T phase and −0.018 eV for the 2H phase. Furthermore, it has a good exchange current density of 1.15 × 10 −3 A cm −2 , which is ∼125% more than those of the majority of standard metal catalysts like Pt(111). We have highlighted the underlying electronic properties contributing to the excellent electrocatalytic activity of a single TM atom encased in Mo 2 B, viz., Ni-Mo 2 B, toward HER. Our research aids in the comprehension of electrocatalytic processes and makes it easier to build effective MBenes-based catalysts for HER.

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

“…Electrocatalytic mechanisms of HER via MBene. Reproduced with permission from ref . Copyright © 2024 American Chemical Society.…”