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Single-, double-, and triple-atom catalysts on graphene-like C 2 N enable electrocatalytic nitrogen reduction: insight from first principles

Journal Article · · Catalysis Science and Technology
DOI:https://doi.org/10.1039/d1cy02254g· OSTI ID:1982199
 [1];  [1]
  1. College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, 333 Longteng Road, Songjiang District, Shanghai 201620, China

The *NHxintermediates on Mn@C2N are highly stable forn= 3 and unstable forn= 1, rendering Mn@C2N as the optimal candidate for driving the eNRR owing to its moderate binding with NHx(x= 0, 1, 2, 3).

Research Organization:
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0012704
OSTI ID:
1982199
Journal Information:
Catalysis Science and Technology, Vol. 12, Issue 8; ISSN 2044-4753
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

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