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Great enthusiasm in single atom catalysts (SACs) for the N2 reductionreaction (NRR) has been aroused by the discovery of Metal (M)-Nx as a promisingcatalytic center. However,the performance of available SACs,including pooractivity and selectivity,is far away from the industrial requirement because ofthe inappropriate adsorption behaviors of the catalytic centers. Through thefirst principles high throughput screening, we find that the rationalconstruction of Fe-Fe dual atom centered site distributed on graphite carbonnitride (Fe2/gCN) compromises the ability to adsorb N2H and NH2, achieving thebest NRR performance among 23 different transition metal (TM) centers. Ourresults show that Fe2/gCN can achieve a Faradic efficiency of 100% for NH3production. Impressively, the limiting potential of Fe2/gCN is estimated as lowas -0.13 V, which is hitherto the lowest value among the reported theoreticalresults. Multiple level descriptors (excess electrons on the adsorbed N2 andintegrated crystal orbital Hamilton population) shed light on the origin of NRRactivity from the view of energy, electronic structure, and basiccharacteristics. As a ubiquitous issue during electrocatalytic NRR, ammoniacontamination originating from the substrate decomposition can be surmounted.Our predictions offer a new platform for electrocatalytic synthesis of NH3,contributing to further elucidate the structure-performance correlations.

High Throughput Screening of Transition Metal Binuclear Site for N2 Fixation