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A General Two‐Step Strategy–Based High‐Throughput Screening of Single Atom Catalysts for Nitrogen Fixation
Author(s) -
Ling Chongyi,
Ouyang Yixin,
Li Qiang,
Bai Xiaowan,
Mao Xin,
Du Aijun,
Wang Jinlan
Publication year - 2019
Publication title -
small methods
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 4.66
H-Index - 46
ISSN - 2366-9608
DOI - 10.1002/smtd.201800376
Subject(s) - catalysis , nitrogen fixation , graphene , nitrogen atom , throughput , atom (system on chip) , nitrogen , rational design , materials science , fixation (population genetics) , photocatalysis , nanotechnology , combinatorial chemistry , chemistry , computer science , organic chemistry , wireless , telecommunications , group (periodic table) , embedded system , biochemistry , gene
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.