Mo Cluster Support on C 2 N as a Highly-efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction.

The conversion of nitrogen to ammonia by electrocatalysis under mild conditions is a valuable research direction, which has been a sustainable alternative to the traditional Haber-Bosch method. However, the conversion remains a huge challenge in chemistry at this time. In this work, the density functional theory (DFT) is used to study the electrocatalytic nitrogen reduction reaction (NRR) performance of Mo clusters on C N monolayer (Mo -C N). It is found that the diversity of active sites of the Mo cluster provides favorable reaction paths for intermediates, which reduces reaction barrier of NRR. Mo -C N shows excellent NRR performances with limiting potentials of -0.26 V vs. reversible hydrogen electrode (RHE).