Computational screening of MBene monolayers with high electrocatalytic activity for the nitrogen reduction reaction

We explored the electrocatalytic mechanisms of N 2 conversion into ammonia on six MB (M = Sc, Ti, V, Cr, Mo, and W) monolayers and screened out three MB monolayers (VB, CrB, and MoB monolayers) with high electrocatalytic activity for the NRR.