TY - JOUR
T1 - Feasibility of N2
Binding and Reduction to Ammonia on Fe-Deposited MoS2
2D Sheets: A DFT Study
AU - Azofra Mesa, Luis
AU - Sun, Chenghua
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.
PY - 2017/5/19
Y1 - 2017/5/19
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/623668
UR - http://onlinelibrary.wiley.com/doi/10.1002/chem.201701113/full
UR - http://www.scopus.com/inward/record.url?scp=85020845630&partnerID=8YFLogxK
U2 - 10.1002/chem.201701113
DO - 10.1002/chem.201701113
M3 - Article
C2 - 28524268
SN - 0947-6539
VL - 23
SP - 8275
EP - 8279
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
IS - 34
ER -