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

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

Luis Miguel Azofra, Chenghua Sun, Luigi Cavallo and Douglas R. MacFarlane
Chemistry : a European journal, Vol.23(34), pp.8275-8279
16/06/2017
DOI: https://doi.org/10.1002/chem.201701113
PMID: 28524268

Abstract

Chemistry Chemistry, Multidisciplinary Physical Sciences Science & Technology
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.

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