Discovery of cobweb-like MoC ₆ and its application for nitrogen fixation

Abstract

A new 2D MoC ₆ is discovered as a nitrogen reduction reaction electrocatalyst with a quite low potential of −0.54 V.

Abstract

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 MoC ₆ was discovered as a nitrogen reduction reaction (NRR) electrocatalyst. Our results show that MoC ₆ with high stability can be prepared experimentally. In particular, MoC ₆ 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 N ₂H* species and destabilization of the

species is responsible for the high activity of MoC ₆. Our findings provide a rational strategy for nitrogen activation and ammonia production.