Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study
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ArticleKAUST Department
Chemical Science ProgramKAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
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2017-05-19Online Publication Date
2017-05-19Print Publication Date
2017-06-16Permanent link to this record
http://hdl.handle.net/10754/623668
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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
WileyJournal
Chemistry – A European JournalPubMed ID
28524268Additional Links
http://onlinelibrary.wiley.com/doi/10.1002/chem.201701113/fullae974a485f413a2113503eed53cd6c53
10.1002/chem.201701113
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