Based on the structure of the nitrogenase FeMo cofactor (FeMoco), it is reported that Fe deposited on MoS 2 2D sheets exhibits high selectivity towards the spontaneous fixation of N 2 against chemisorption of CO 2 and H 2 O. DFT predictions also indicate the ability of this material to convert N 2 into NH 3 with a maximum energy input of 1.02 eV as an activation barrier for the first proton–electron pair transfer.
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Azofra et al. (2017) studied this question.
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