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Ethanol Synthesis from Syngas over Cu(Pd)-doped Fe(100) : A Systematic Theoretical Investigation


Although the reaction mechanism of syngas on Fe or Cu(Pd)-doped Fe has been studied extensively both experimental and theoretical, the systematic predication the catalytic activity and selectivity for the ethanol formation at the molecular level has not been reported to the best of our knowledge. In our present work, the density functional theory calculations analysis were performed to investigate the reaction mechanisms of ethanol, methanol, and methane synthesis from syngas over bimetallic Cu/Fe and Pd/Fe catalysts. The possible elementary steps involved in the formation of ethanol from syngas have been studied from thermodynamic and kinetic point. Our results show that an optimal route of ethanol formation on Cu/Fe and Pd/Fe catalysts starts with the first process of CO dissociation and hydrogenation to produce CH3; subsequently, HCO insertion into CH3 leads to CH3CHO, followed by successive hydrogenation to form ethanol. The selectivity to ethanol is controlled by methyl formation and C-C bond formation between methyl species and CHO. Our kinetic model analysis shows that the selectivity of ethanol is highest on Cu-Fe system, followed by Pd-Fe, and the Fe is the least one. This is quite agreement with the experimental findings in general. The possible reasons can be explained as following: The Fe sites favor the formation of the CHx species, the Cu and Pd sites are necessary to provide undissociated CO/HCO species, and the Cu/Fe and Pd/Fe catalysts will provide dual active sites that are synergetic for chain propagation to generate the precursor of C2 oxygenate by CO/HCO insertion into CHx. The present result further help people to predict reaction activity and design the efficient F-T catalysts for C2+ formation to some extent.

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Publication details

The article was received on 29 Sep 2017, accepted on 13 Nov 2017 and first published on 13 Nov 2017

Article type: Paper
DOI: 10.1039/C7CP06693G
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Ethanol Synthesis from Syngas over Cu(Pd)-doped Fe(100) : A Systematic Theoretical Investigation

    W. Wang, Y. Wang and G. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06693G

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