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

By Chongyi Ling, Y. Ouyang, Qiang Li, Xiaowan Bai, X. Mao, A. Du, Jinlan Wang. Small Methods, 2018

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Electrocatalytic or photocatalytic N2 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 N2 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 N2 fixation, but also paves a new way for the rational design of catalysts for N2 fixation under ambient conditions.

Subfields: Catalysis, Organic Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/1fb72138b3847b4d23e783a97c538fe48ed4183d