A General Two‐Step Strategy–Based High‐Throughput Screening of Single Atom Catalysts for Nitrogen Fixation. Issue 9 (13th December 2018)

• Record Type: Journal Article
• Authors: Ling, Chongyi; Ouyang, Yixin; Li, Qiang; Bai, Xiaowan; Mao, Xin; Du, Aijun; Wang, Jinlan
• Is Part Of: Small methods. Volume 3:Issue 9(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-12-13
• Subjects: first‐principle calculations -- high‐throughput -- N2 fixation -- single atom catalysts -- two‐step strategies; Nanotechnology -- Methodology -- Periodicals; Nanotechnology -- Periodicals; Periodicals; 620.5028
• DOI: 10.1002/smtd.201800376
• Languages: English
• ISSNs: 2366-9608

Abstract

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 (W1 C3 ) 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. Abstract : A high‐throughput screening among N‐doped graphene–supported single atom catalysts is performed based on a general two‐step screening strategy. 10 promising candidates are selected from 540 systems, where W1 C3 presents the highest performance with an extremely low onset potential of 0.25 V.