Issue 4, 2012
From the journal:

Nanoscale

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

Fengyu Li,a   De-en Jiang,*b   Xiao Cheng Zengc  and  Zhongfang Chen*a  

* Corresponding authors

a Department of Physics, Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR, USA
E-mail: zhongfangchen@gmail.com

b Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA
E-mail: jiangd@ornl.gov

c Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska—Lincoln, Lincoln, Nebraska, USA

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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Article information

DOI
https://doi.org/10.1039/C1NR11121C
Article type
Paper
Submitted
17 Aug 2011
Accepted
08 Oct 2011
First published
09 Nov 2011

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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