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

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 N-2 against chemisorption of CO2 and H2O. DFT predictions also indicate the ability of this material to convert N-2 into NH3 with a maximum energy input of 1.02 eV as an activation barrier for the first proton-electron pair transfer