Multistep screening of transition metal based homonuclear double atom catalysts to unravel the electronic origin of their activity and selectivity challenges for nitrogen reduction.

Lack of robust catalyst design strategies for tackling the selectivity and activity challenges poses serious limitations in the development of efficient catalysts for nitrogen reduction to ammonia. The synergistic interactions in double-atom catalysts (DACs) have aroused great interest in developing promising catalytic centers for nitrogen-reduction reaction (NRR). Using a multistep screening strategy based on systematic first-principles simulations, we find that Fe2, Co2, and W2 dimer species impregnated in tetracyanoquinodimethane based monolayer achieve suitable adsorption behaviour for the various NRR intermediates leading to excellent activity and selectivity among the 27 DACs considered in this study for NRR. Here we have uploaded input and output files of studied catalysts and reaction intermediates of NRR