Screening of effective NRR electrocatalysts among the Si-based MSi2N4 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) monolayers

A series of MSi₂N₄ (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) monolayers were carefully investigated as potential effective catalysts for the nitrogen reduction reaction by means of density functional theory calculations.