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

Fengyu Li; De-en Jiang; Xiao Cheng Zeng; Zhongfang Chen

doi:10.1039/C1NR11121C

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Nanoscale

Issue 4, 2012

A new peer reviewed journal publishing experimental and theoretical work across the breadth of nanoscience and nanotechnology

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Paper

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

Fengyu Li,^a De-en Jiang,*^b Xiao Cheng Zeng^c and Zhongfang Chen*^a

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Corresponding authors

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

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

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

Nanoscale, 2012,4, 1123-1129

DOI: 10.1039/C1NR11121C
Received 17 Aug 2011, Accepted 08 Oct 2011
First published online 09 Nov 2011

This article is part of themed collection: Modelling of the nanoscale

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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 [similar] 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.