Computational Study of MoN2 Monolayer as Electrochemical Catalysts for Nitrogen Reduction

Qinye Li, Lizhong He, Chenghua Sun, Xiwang Zhang

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170 Citations (Scopus)


Metallic two-dimensional materials are emerging as promising catalysts for several reactions. This work reports a computational study of molybdenum nitride (MoN2) nanosheet as a catalyst for ammonia synthesis at room temperature under the scheme of density functional theory. Pure MoN2 shows excellent performance for dinitrogen adsorption and activation, but large energy input is needed to refresh the surface following the reaction. Iron (Fe) doping can effectively improve it to achieve full nitrogen reduction with a calculated overpotential of 0.47 V, indicating that Fe-doped MoN2 is a promising catalyst for electrochemical synthesis of ammonia from water and air.

Original languageEnglish
Pages (from-to)27563-27568
Number of pages6
JournalJournal of Physical Chemistry C
Issue number49
Publication statusPublished - 14 Dec 2017

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