A General Two-Step Strategy-Based High-Throughput Screening of Single Atom Catalysts for Nitrogen Fixation

Electrocatalytic or photocatalytic N-2 reduction holds great promise for green and sustainable NH3 production under ambient conditions, where an efficient catalyst plays a crucial role but remains a long-standing challenge. Here, a high-throughput screening of catalysts for N-2 reduction among (nitrogen-doped) graphene-supported single atom catalysts is performed based on a general two-step strategy. 10 promising candidates with excellent performance are extracted from 540 systems. Most strikingly, a single W atom embedded in graphene with three C atom coordination (W1C3) exhibits the best performance with an extremely low onset potential of 0.25 V. This study not only provides a series of promising catalysts for N-2 fixation, but also paves a new way for the rational design of catalysts for N-2 fixation under ambient conditions.