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    Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study

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    10-1002-chem-201701113.pdf
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    Description:
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    Type
    Article
    Authors
    Azofra Mesa, Luis cc
    Sun, Chenghua
    Cavallo, Luigi cc
    MacFarlane, Douglas R.
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2017-05-19
    Online Publication Date
    2017-05-19
    Print Publication Date
    2017-06-16
    Permanent link to this record
    http://hdl.handle.net/10754/623668
    
    Metadata
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    Abstract
    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 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.
    Citation
    Azofra 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.
    Sponsors
    L.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.
    Publisher
    Wiley
    Journal
    Chemistry – A European Journal
    DOI
    10.1002/chem.201701113
    PubMed ID
    28524268
    Additional Links
    http://onlinelibrary.wiley.com/doi/10.1002/chem.201701113/full
    ae974a485f413a2113503eed53cd6c53
    10.1002/chem.201701113
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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