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

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

Fengyu Li, De-En Jiang^*, Xiao Cheng Zeng, Zhongfang Chen^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

33 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. © 2012 The Royal Society of Chemistry.

Original language	English
Pages (from-to)	1123-1129
Journal	Nanoscale
Volume	4
Issue number	4
DOIs	https://doi.org/10.1039/c1nr11121c
Publication status	Published - 21 Feb 2012
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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title = "Mn monolayer modified Rh for syngas-to-ethanol conversion: A first-principles study",

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. {\textcopyright} 2012 The Royal Society of Chemistry.",

author = "Fengyu Li and De-En Jiang and Zeng, {Xiao Cheng} and Zhongfang Chen",

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T1 - Mn monolayer modified Rh for syngas-to-ethanol conversion

T2 - A first-principles study

AU - Li, Fengyu

AU - Jiang, De-En

AU - Zeng, Xiao Cheng

AU - Chen, Zhongfang

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2012/2/21

Y1 - 2012/2/21

N2 - 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.

AB - 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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U2 - 10.1039/c1nr11121c

DO - 10.1039/c1nr11121c

M3 - RGC 21 - Publication in refereed journal

SN - 2040-3364

VL - 4

SP - 1123

EP - 1129

JO - Nanoscale

JF - Nanoscale

IS - 4

ER -

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

Abstract

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