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

Chemistry : a European Journal
Luis Miguel AzofraDouglas R MacFarlane

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.

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Citations

Sep 4, 2018·Physical Chemistry Chemical Physics : PCCP·Qinye LiChenghua Sun
Oct 13, 2018·Angewandte Chemie·Luis Miguel AzofraJean-Marie Basset
Jan 3, 2019·Physical Chemistry Chemical Physics : PCCP·Xin MaoAijun Du
Apr 8, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·L YangBeibei Xiao
Mar 24, 2020·ChemSusChem·Xian-Wei LvZhong-Yong Yuan
Oct 8, 2020·Environmental Science and Pollution Research International·Shiqiang LiuTao Yuan
Jan 7, 2021·Physical Chemistry Chemical Physics : PCCP·Sourav GhoshalPranab Sarkar
Nov 5, 2020·Nature Communications·Jaecheol ChoiAlexandr N Simonov
May 28, 2020·Chemical Reviews·Geletu QingThomas W Hamann
Dec 8, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Qinye LiChenghua Sun

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