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The FeN 3 Doped Fluorographene for N 2 Fixation: A Density Functional Theory Study
Author(s) -
Yang Lei,
Yu LiBing,
Liu ShuaiShuai,
Song ErHong,
Song YinDong,
Xiao BeiBei
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202002729
Subject(s) - graphane , density functional theory , nitrogen fixation , selectivity , carbon fixation , ammonia , fixation (population genetics) , graphene , redox , materials science , chemistry , nitrogen , combinatorial chemistry , nanotechnology , computational chemistry , catalysis , organic chemistry , carbon dioxide , biochemistry , gene
The ammonia synthesis under ambient condition is of significance for sustainable energy utilization. Herein, the nitrogen reduction reaction (NRR) on FeN 3 embedded graphane and fluorographene are investigated by density functional theory calculations. Our results indicate that the functional fluorographene accelerates electrocatalytic N 2 fixation with an onset‐potential of 0.97 V via alternating mechanism, being superior to the graphane counterpart. Furthermore, the fluorination alleviates the H poisoning and increases NRR selectivity. The improved performance is originated from the strong electron‐withdrawing of the F decoration. Moreover, the inferior NRR performance of the FeN 3 decorated graphane indicates the infeasibility as the NRR electrode, reasonably avoiding the experimental attempt. This finding opens up the new design for the carbon‐based electrocatalysts with high efficiency of NH 3 synthesis.