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Issue 4, 2012
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Mn monolayer modified Rh for syngas-to-ethanol conversion: a first-principles study

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Abstract

Rh is unique in its ability to convert syngas to ethanol with the help of promoters. We performed systematic first-principles computations to examine the catalytic performance of pure and Mn modified Rh(100) surfaces for ethanol formation from syngas. CO dissociation on the surface as well as CO insertion between the chemisorbed CH3 and the surface are the two key steps. The CO dissociation barrier on the Mn monolayer modified Rh(100) surface is remarkably lowered by ∼1.5 eV compared to that on Rh(100). Moreover, the reaction barrier of CO insertion into the chemisorbed CH3 group on the Mn monolayer modified Rh(100) surface is 0.34 eV lower than that of methane formation. Thus the present work provides new mechanistic insight into the role of Mn promoters in improving Rh's selectivity to convert syngas to ethanol.

Graphical abstract: Mn monolayer modified Rh for syngas-to-ethanol conversion: a first-principles study

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Publication details

The article was received on 17 Aug 2011, accepted on 08 Oct 2011 and first published on 09 Nov 2011


Article type: Paper
DOI: 10.1039/C1NR11121C
Citation: Nanoscale, 2012,4, 1123-1129
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    Mn monolayer modified Rh for syngas-to-ethanol conversion: a first-principles study

    F. Li, D. Jiang, X. C. Zeng and Z. Chen, Nanoscale, 2012, 4, 1123
    DOI: 10.1039/C1NR11121C

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