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

Abstract

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