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• W3048953576 endingPage "9376" @default.
• W3048953576 startingPage "9370" @default.
• W3048953576 abstract "Abstract 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." @default.
• W3048953576 created "2020-08-18" @default.
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• W3048953576 date "2020-08-11" @default.
• W3048953576 modified "2023-10-18" @default.
• W3048953576 title "The FeN ₃ Doped Fluorographene for N ₂ Fixation: A Density Functional Theory Study" @default.
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• W3048953576 doi "https://doi.org/10.1002/slct.202002729" @default.
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