期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 23, 期 34, 页码 8275-8279出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201701113
关键词
computer-aided design; MoS2; N-2 capture; N-2 conversion; NH3 electro-synthesis
资金
- King Abdullah University of Science and Technology (KAUST)
- Australian Research Council (ARC)
- ARC Centre of Excellence for Electromaterials Science
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 N-2 against chemisorption of CO2 and H2O. DFT predictions also indicate the ability of this material to convert N-2 into NH3 with a maximum energy input of 1.02 eV as an activation barrier for the first proton-electron pair transfer.
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