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- Title
Single or Double: Which Is the Altar of Atomic Catalysts for Nitrogen Reduction Reaction?
- Authors
Chen, Zhi Wen; Yan, Jun‐Min; Jiang, Qing
- Abstract
Converting N2 to NH3 is an extremely valuable process but a long‐standing challenge in chemistry. The crux is the choice of catalysts, where single atomic catalysts (SAC) are always pursued as the altar of atomic catalysts. In this paper, double atomic catalysts (DAC) of TM2‐C2N with SAC of TM‐C2N (TM = Cr, Mn, Fe, Co, and Ni) for nitrogen reduction reaction (NRR) are systematically compared. Unexpectedly, TM2‐C2N are more suitable than TM‐C2N as catalysts for NRR. Moreover, the Mn2‐C2N endows the highest catalytic activity with the lowest potential of −0.23 V versus RHE, which is the best among all reported calculation results for NRR under ambient conditions. As a result, a new way to design catalysts with DAC is provided.
- Subjects
NITROGEN reduction; DENSITY functional theory
- Publication
Small Methods, 2019, Vol 3, Issue 6, pN.PAG
- ISSN
2366-9608
- Publication type
Article
- DOI
10.1002/smtd.201800291