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Electrochemical Reduction of N 2 to NH 3 Using a Co‐Atom Stabilized on Defective N‐Doped Graphene: A Computational Study
Author(s) -
Saeidi Nasibeh,
Esrafili Mehdi D.,
Sardroodi Jaber Jahanbin
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201903206
Subject(s) - graphene , electrochemistry , density functional theory , catalysis , ammonia , doping , reduction (mathematics) , hydrogen , atom (system on chip) , materials science , chemistry , inorganic chemistry , computational chemistry , nanotechnology , electrode , optoelectronics , organic chemistry , mathematics , computer science , embedded system , geometry
The catalytic reduction of N 2 to NH 3 under mild condition remains as a challenging and important chemical process. By performing first‐principle density functional theory calculations, the fixation and catalytic reduction of N 2 are investigated over a single Co atom supported defective N‐doped graphene (Co/N 3 ‐Gr) for the first time. All the distal, alternating and enzymatic mechanisms are investigated for the N 2 activation and its conversion to ammonia. Our findings reveal that Co/N 3 ‐Gr exhibits high catalytic performance for the low‐temperature electrochemical reduction of N 2 through the enzymatic mechanism. According to our results, the hydrogen evaluation reaction cannot proceed in parallel with the N 2 reduction, due to its relatively large over potential (η).