The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/jacs.7b05213. This finding opens a new avenue of NH 3 production by single-atom electrocatalysts under ambient conditions. The high spin-polarization, selective stabilization of N 2H* species, or destabilizing NH 2* species are responsible for the high activity of the Mo-embedded BN nanosheet for N 2 fixation. Our computations revealed that the single Mo atom supported by a defective BN nanosheet exhibits the highest catalytic activity for N 2 fixation at room temperature through an enzymatic mechanism with a quite low overpotential of 0.19 V. Here by means of density functional theory (DFT) computations, we systematically investigated the potential of single transition metal atoms (Sc to Zn, Mo, Ru, Rh, Pd, and Ag) supported on the experimentally available defective boron nitride (TM–BN) monolayer with a boron monovacancy as a N 2 fixation electrocatalyst. The production of ammonia (NH 3) from molecular dinitrogen (N 2) under mild conditions is one of the most attractive and challenging processes in chemistry.
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