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

作者：Azofra Luis Miguel; Sun Chenghua; Cavallo Luigi; MacFarlane Douglas R

来源：Chemistry - A European Journal, 2017, 23(34): 8275-8279.

DOI：10.1002/chem.201701113

• computer-aided design
• MoS2
• N-2 capture
• N-2 conversion
• NH3 electro-synthesis

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.

• 出版日期2017-6-16