Comment on "towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol" [J. Catal. 269 (2010) 411-420]

Duygu Basaran; Alexander Genest; Notker Rösch

doi:10.1016/j.jcat.2011.12.010

Comment on "towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol" [J. Catal. 269 (2010) 411-420]

Duygu Basaran, Alexander Genest, Notker Rösch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Technical University of Munich

Research output: Contribution to journal › Letter › peer-review

14 Scopus citations

Abstract

A recent experimental study of 1- and 2-propanol in water feed over Pt/Al₂O₃ yielded dehydrogenation of 2-propanol to acetone, but formation of CO₂ and ethane from 1-propanol. To rationalize this reactivity difference of primary and secondary alcohols, we explored computationally the dehydrogenation of 1- and 2-propanol over Pt(111) as model. As product of 2-propanol, our calculations confirm acetone which adsorbs only weakly; thus, desorption occurs readily as the subsequent dehydrogenation would exhibit a high barrier. For 1-propanol we determined propionyl as strongly adsorbed intermediate which eventually undergoes C-C bond breaking.

Original language	English
Pages (from-to)	210-213
Number of pages	4
Journal	Journal of Catalysis
Volume	287
DOIs	https://doi.org/10.1016/j.jcat.2011.12.010
State	Published - Mar 2012

Keywords

Acetone
Aqueous phase reforming
DFT calculations
Dehydrogenation
Propanal
Propanol

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title = "Comment on {"}towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol{"} [J. Catal. 269 (2010) 411-420]",

abstract = "A recent experimental study of 1- and 2-propanol in water feed over Pt/Al2O3 yielded dehydrogenation of 2-propanol to acetone, but formation of CO2 and ethane from 1-propanol. To rationalize this reactivity difference of primary and secondary alcohols, we explored computationally the dehydrogenation of 1- and 2-propanol over Pt(111) as model. As product of 2-propanol, our calculations confirm acetone which adsorbs only weakly; thus, desorption occurs readily as the subsequent dehydrogenation would exhibit a high barrier. For 1-propanol we determined propionyl as strongly adsorbed intermediate which eventually undergoes C-C bond breaking.",

keywords = "Acetone, Aqueous phase reforming, DFT calculations, Dehydrogenation, Propanal, Propanol",

author = "Duygu Basaran and Alexander Genest and Notker R{\"o}sch",

note = "Funding Information: The authors thank Prof. J. A. Lercher for stimulating discussions. DB is grateful for a fellowship of the European Graduate School of Sustainable Energy Technologies. This work was supported by Fonds der Chemischen Industrie (Germany) and generous computing resources at Leibniz Rechenzentrum M{\"u}nchen. ",

year = "2012",

month = mar,

doi = "10.1016/j.jcat.2011.12.010",

language = "English",

volume = "287",

pages = "210--213",

journal = "Journal of Catalysis",

issn = "0021-9517",

publisher = "Academic Press Inc.",

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AU - Basaran, Duygu

AU - Genest, Alexander

AU - Rösch, Notker

N1 - Funding Information: The authors thank Prof. J. A. Lercher for stimulating discussions. DB is grateful for a fellowship of the European Graduate School of Sustainable Energy Technologies. This work was supported by Fonds der Chemischen Industrie (Germany) and generous computing resources at Leibniz Rechenzentrum München.

PY - 2012/3

Y1 - 2012/3

N2 - A recent experimental study of 1- and 2-propanol in water feed over Pt/Al2O3 yielded dehydrogenation of 2-propanol to acetone, but formation of CO2 and ethane from 1-propanol. To rationalize this reactivity difference of primary and secondary alcohols, we explored computationally the dehydrogenation of 1- and 2-propanol over Pt(111) as model. As product of 2-propanol, our calculations confirm acetone which adsorbs only weakly; thus, desorption occurs readily as the subsequent dehydrogenation would exhibit a high barrier. For 1-propanol we determined propionyl as strongly adsorbed intermediate which eventually undergoes C-C bond breaking.

AB - A recent experimental study of 1- and 2-propanol in water feed over Pt/Al2O3 yielded dehydrogenation of 2-propanol to acetone, but formation of CO2 and ethane from 1-propanol. To rationalize this reactivity difference of primary and secondary alcohols, we explored computationally the dehydrogenation of 1- and 2-propanol over Pt(111) as model. As product of 2-propanol, our calculations confirm acetone which adsorbs only weakly; thus, desorption occurs readily as the subsequent dehydrogenation would exhibit a high barrier. For 1-propanol we determined propionyl as strongly adsorbed intermediate which eventually undergoes C-C bond breaking.

KW - Acetone

KW - Aqueous phase reforming

KW - DFT calculations

KW - Dehydrogenation

KW - Propanal

KW - Propanol

UR - http://www.scopus.com/inward/record.url?scp=84856759018&partnerID=8YFLogxK

U2 - 10.1016/j.jcat.2011.12.010

DO - 10.1016/j.jcat.2011.12.010

M3 - Letter

AN - SCOPUS:84856759018

SN - 0021-9517

VL - 287

SP - 210

EP - 213

JO - Journal of Catalysis

JF - Journal of Catalysis

ER -

Comment on "towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol" [J. Catal. 269 (2010) 411-420]

Abstract

Keywords

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