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- W2904144306 abstract "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." @default.
- W2904144306 created "2018-12-22" @default.
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- W2904144306 date "2018-12-13" @default.
- W2904144306 modified "2023-10-18" @default.
- W2904144306 title "A General Two‐Step Strategy–Based High‐Throughput Screening of Single Atom Catalysts for Nitrogen Fixation" @default.
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- W2904144306 doi "https://doi.org/10.1002/smtd.201800376" @default.
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