articleJournal of the American Chemical SocietyAug 12, 2017Closed access

Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study

JZJingxiang ZhaoZCZhongfang Chen

Harbin Normal University · University of Puerto Rico at Río Piedras

PubMed
Indexed incrossrefpubmed

Abstract

The production of ammonia (NH3) from molecular dinitrogen (N2) under mild conditions is one of the most attractive and challenging processes in chemistry. Here by means of density functional theory (DFT) computations, we systematically investigated the potential of single transition metal atoms (Sc to Zn, Mo, Ru, Rh, Pd, and Ag) supported on the experimentally available defective boron nitride (TM–BN) monolayer with a boron monovacancy as a N2 fixation electrocatalyst. Our computations revealed that the single Mo atom supported by a defective BN nanosheet exhibits the highest catalytic activity for N2 fixation at room temperature through an enzymatic mechanism with a quite low overpotential of 0.19 V. The high…

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Topics & keywords

Topics
Keywords
  • Chemistry
  • Nanosheet
  • Electrocatalyst
  • Monolayer
  • Overpotential
  • Boron nitride
  • Catalysis
  • Boron
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