Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2017-05-19
Print Publication Date2017-06-16
Permanent link to this recordhttp://hdl.handle.net/10754/623668
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AbstractBased 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 N2 against chemisorption of CO2 and H2 O. DFT predictions also indicate the ability of this material to convert N2 into NH3 with a maximum energy input of 1.02 eV as an activation barrier for the first proton-electron pair transfer.
CitationAzofra LM, Sun C, Cavallo L, MacFarlane DR (2017) Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study. Chemistry - A European Journal. Available: http://dx.doi.org/10.1002/chem.201701113.
SponsorsL.M.A. and L.C. acknowledge King Abdullah University of Science and Technology (KAUST) for support, and C.S. and D.R.M. thank the Australian Research Council (ARC) for a Future Fellowship and Laureate Fellowship, respectively, as well as support through the ARC Centre of Excellence for Electromaterials Science. Gratitude is also due to the KAUST Supercomputing Laboratory using the supercomputer Shaheen II and the National Computational Infrastructure (NCI) for providing the computational resources.
JournalChemistry - A European Journal
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