Discovery of cobweb-like MoC6 and its application for nitrogen fixation

Nitrogen fixation under mild conditions has been one of the most important issues and a long-standing challenge in chemistry. By means of density functional theory (DFT) calculations, an experimentally available 2D MoC6 was discovered as a nitrogen reduction reaction (NRR) electrocatalyst. Our results show that MoC6 with high stability can be prepared experimentally. In particular, MoC6 exhibits excellent catalytic activity for N-2 fixation at room temperature with a low potential of -0.54 V. The optimal active site, high utilization, selective stabilization of N2H* species and destabilization of the N2H* species is responsible for the high activity of MoC6. Our findings provide a rational strategy for nitrogen activation and ammonia production.