Electrochemical N2 reduction (NRR) to ammonia is seriously {limited|restricted} by the competing hydrogen evolution reaction (HER) but atomic-scale {factors|elements|aspects|variables|components|things} controlling HER/NRR {competition|competitors} are unknown. Herein we unveil the mechanism, thermodynamics, and kinetics {determining|figuring out} the HER/NRR efficiency {on the|around the} state-of-the-art NRR electrocatalyst, Ru-N4, {using|utilizing|making use of|employing|working with|applying} grand canonical ensemble density functional theory (GCE-DFT). We show that NRR/HER intermediates coadsorb {on the|around the} catalyst {where|exactly where} NRR intermediates suppress HER and selectivity is determined by the initial step forming *NNH or *H. Our {results|outcomes|final results|benefits} {provide|offer|supply|give|present|deliver} {crucial|essential|vital|critical|important} insight {into the|in to the} {complex|complicated} NRR/HER {competition|competitors}, show the necessity of {using|utilizing|making use of|employing|working with|applying} GCE-DFT calculations, and {suggest|recommend} {ways to|methods to|approaches to|strategies to|solutions to} {improve|enhance|boost|increase|strengthen} NRR selectivity. Palmitoylethanolamide manufacturer 469912-82-1 site PMID:34235739
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