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

Luis Azofra Mesa; Chenghua Sun; Luigi Cavallo; Douglas R. MacFarlane

doi:10.1002/chem.201701113

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

Luis Azofra Mesa, Chenghua Sun, Luigi Cavallo, Douglas R. MacFarlane

Research output: Contribution to journal › Article › peer-review

179 Scopus citations

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.

Original language	English (US)
Pages (from-to)	8275-8279
Number of pages	5
Journal	Chemistry - A European Journal
Volume	23
Issue number	34
DOIs	https://doi.org/10.1002/chem.201701113
State	Published - May 19 2017

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.

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10.1002/chem.201701113

https://repository.kaust.edu.sa/bitstream/10754/623668/1/10-1002-chem-201701113.pdf

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

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.",

author = "{Azofra Mesa}, Luis and Chenghua Sun and Luigi Cavallo and MacFarlane, {Douglas R.}",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.",

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AU - Cavallo, Luigi

AU - MacFarlane, Douglas R.

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.

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

Abstract

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