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

Handle URI:
http://hdl.handle.net/10754/623668
Title:
Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study
Authors:
Azofra Mesa, Luis ( 0000-0003-4974-1670 ) ; Sun, Chenghua; Cavallo, Luigi ( 0000-0002-1398-338X ) ; MacFarlane, Douglas R.
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.
KAUST Department:
KAUST Catalysis Center (KCC)
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.
Publisher:
Wiley-Blackwell
Journal:
Chemistry - A European Journal
Issue Date:
19-May-2017
DOI:
10.1002/chem.201701113
Type:
Article
ISSN:
0947-6539
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.
Additional Links:
http://onlinelibrary.wiley.com/doi/10.1002/chem.201701113/full
Appears in Collections:
Articles; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorAzofra Mesa, Luisen
dc.contributor.authorSun, Chenghuaen
dc.contributor.authorCavallo, Luigien
dc.contributor.authorMacFarlane, Douglas R.en
dc.date.accessioned2017-05-21T08:07:57Z-
dc.date.available2017-05-21T08:07:57Z-
dc.date.issued2017-05-19en
dc.identifier.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.en
dc.identifier.issn0947-6539en
dc.identifier.doi10.1002/chem.201701113en
dc.identifier.urihttp://hdl.handle.net/10754/623668-
dc.description.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.en
dc.description.sponsorshipL.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.en
dc.publisherWiley-Blackwellen
dc.relation.urlhttp://onlinelibrary.wiley.com/doi/10.1002/chem.201701113/fullen
dc.rightsThis is the peer reviewed version of the following article: Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study, which has been published in final form at http://doi.org/10.1002/chem.201701113. This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.en
dc.subjectcomputer-aided designen
dc.subjectMos2en
dc.subjectN2 Captureen
dc.subjectN2 Conversionen
dc.subjectNh3 Electro-synthesisen
dc.titleFeasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Studyen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalChemistry - A European Journalen
dc.eprint.versionPost-printen
dc.contributor.institutionARC Centre of Excellence for Electromaterials Science (ACES); School of Chemistry; Faculty of Science; Monash University; Clayton VIC 3800 Australiaen
kaust.authorAzofra Mesa, Luisen
kaust.authorCavallo, Luigien
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