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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)1123-1129
Journal / PublicationNanoscale
Volume4
Issue number4
Publication statusPublished - 21 Feb 2012
Externally publishedYes

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. © 2012 The Royal Society of Chemistry.

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Citation Format(s)

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: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review