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

Abstract Electrocatalytic or photocatalytic N 2 reduction holds great promise for green and sustainable NH 3 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 (W 1 C 3 ) 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.