Mo3(C6X6)2 (X = NH,S,O) monolayers: two-dimensional conductive metal–organic frameworks as effective electrocatalysts for the nitrogen reduction reaction

Abstract

Two-dimensional (2D) conductive metal–organic frameworks of Mo 3 (C 6 X 6 ) 2 (X = NH, S, O) are effective electrocatalysts for nitrogen reduction reaction (NRR), and their catalytic performance can be tuned by varying the organic ligands. • First principles calculations demonstrate that Mo 3 (C 6 X 6 ) 2 (X = NH, S, O) monolayers are effective electrocatalysts for nitrogen reduction reaction (NRR). • The long-range electron delocalization between Mo-X 4 units and benzene rings contribute to high electrical conductivity. • The Mo atom shows high activity for nitrogen activation, which can be tuned by the organic ligands (C 6 X 6 ). • Mo 3 (C 6 S 6 ) 2 monolayer is predicted to be a promising NRR catalyst with high activity and good selectivity.