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

Fengyu Li, De En Jiang, Xiao Cheng Zeng, Zhongfang Chen

Research output: Contribution to journalArticle

25 Citations (Scopus)

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 CH 3 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 CH 3 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.

Original languageEnglish (US)
Pages (from-to)1123-1129
Number of pages7
JournalNanoscale
Volume4
Issue number4
DOIs
StatePublished - Feb 21 2012

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Monolayers
Carbon Monoxide
Ethanol
Methane

ASJC Scopus subject areas

  • Materials Science(all)

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Mn monolayer modified Rh for syngas-to-ethanol conversion : A first-principles study. / Li, Fengyu; Jiang, De En; Zeng, Xiao Cheng; Chen, Zhongfang.

In: Nanoscale, Vol. 4, No. 4, 21.02.2012, p. 1123-1129.

Research output: Contribution to journalArticle

Li, Fengyu ; Jiang, De En ; Zeng, Xiao Cheng ; Chen, Zhongfang. / Mn monolayer modified Rh for syngas-to-ethanol conversion : A first-principles study. In: Nanoscale. 2012 ; Vol. 4, No. 4. pp. 1123-1129.
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