Show simple item record

dc.contributor.authorAzofra Mesa, Luis
dc.contributor.authorSun, Chenghua
dc.contributor.authorCavallo, Luigi
dc.contributor.authorMacFarlane, Douglas R.
dc.date.accessioned2017-05-21T08:07:57Z
dc.date.available2017-05-21T08:07:57Z
dc.date.issued2017-05-19
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.
dc.identifier.issn0947-6539
dc.identifier.pmid28524268
dc.identifier.doi10.1002/chem.201701113
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.
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.
dc.publisherWiley
dc.relation.urlhttp://onlinelibrary.wiley.com/doi/10.1002/chem.201701113/full
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.
dc.subjectcomputer-aided design
dc.subjectMos2
dc.subjectN2 Capture
dc.subjectN2 Conversion
dc.subjectNh3 Electro-synthesis
dc.titleFeasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemistry - A European Journal
dc.eprint.versionPost-print
dc.contributor.institutionARC Centre of Excellence for Electromaterials Science (ACES); School of Chemistry; Faculty of Science; Monash University; Clayton VIC 3800 Australia
kaust.personAzofra Mesa, Luis
kaust.personCavallo, Luigi
refterms.dateFOA2018-05-19T00:00:00Z
dc.date.published-online2017-05-19
dc.date.published-print2017-06-16


Files in this item

Thumbnail
Name:
10-1002-chem-201701113.pdf
Size:
589.9Kb
Format:
PDF
Description:
Accepted Manuscript

This item appears in the following Collection(s)

Show simple item record