Computational screening of MBene monolayers with high electrocatalytic activity for the nitrogen reduction reaction
Yameng Li, Lei Li, Rao Huang, Yu‐Hua Wen
Abstract
adsorption (both side-on and end-on) configurations, and screened out three highly efficient NRR catalysts: VB, CrB, and MoB monolayers with the onset potential of -0.396, -0.277, and -0.403 V, respectively. By comparison of the limiting potentials, the most effective reaction pathways of the NRR were ascertained to be the alternating pathway on the VB monolayer with the end-on configuration and the mixed I pathway on the CrB monolayer with the end-on configuration and on the MoB monolayer with the side-on configuration. Our work sheds light on the electrocatalytic mechanisms of the NRR on 2D MBenes, and provides a theoretical foundation for developing highly efficient MBene electrocatalysts for the NRR.