Modulation of the B4N monolayer as an efficient electrocatalyst for hydrogen evolution reaction

Abstract

Exploring stable catalysts with an efficient hydrogen evolution reaction (HER) arises intense concerns due to its renewable and low-cost properties. In this work, we have systematically investigated a two-dimensional (2D) material, namely, B 4 N monolayer as efficient HER electrocatalysts based on first-principles computations. When the material is metal-free, the calculated Gibbs free energy (ΔG H∗ ) corresponding to hydrogen coverages of 2/4 reaches to 0.005 eV, which is better than that of the Pt catalyst. Moreover, we also find that the HER activity of the B 4 N monolayer is sensitive to the strains-driven. The single metal atom supported on B 4 N can still make the value of ΔG H∗ close to 0 eV for Cr/B 4 N and V/B 4 N. These results reveal that the B 4 N monolayer is a promising candidate for HER applications. • The B 4 N monolayer is a promising candidate for HER applications. • Hydrogen coverage and external strain engineering can improve HER activity. • The HER performance can be enhanced with doping of single transition metal (TM) atom.