Abstract
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 Mo12 clusters on C2 N monolayer (Mo12 -C2 N). It is found that the diversity of active sites of the Mo12 cluster provides favorable reaction paths for intermediates, which reduces reaction barrier of NRR. Mo12 -C2 N shows excellent NRR performances with limiting potentials of -0.26 V vs. reversible hydrogen electrode (RHE).
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