Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study

Luis Miguel Azofra, Chenghua Sun, Luigi Cavallo, Douglas R. MacFarlane

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172 Citations (Scopus)


Based on the structure of the nitrogenase FeMo cofactor (FeMoco), it is reported that Fe deposited on MoS2 2D sheets exhibits high selectivity towards the spontaneous fixation of N2 against chemisorption of CO2 and H2O. DFT predictions also indicate the ability of this material to convert N2 into NH3 with a maximum energy input of 1.02 eV as an activation barrier for the first proton–electron pair transfer.

Original languageEnglish
Pages (from-to)8275-8279
Number of pages5
JournalChemistry - A European Journal
Issue number34
Publication statusPublished - 16 Jun 2017


  • computer-aided design
  • MoS
  • N capture
  • N conversion
  • NH electro-synthesis

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