Propylene glycol oxidation over silver catalysts: A theoretical study

Abstract

A theoretical interpretation of the mechanism of gas phase propylene glycol oxidation to methylglyoxal over silver catalysts is considered. A model system represented four-atom silver cluster interacting with process adsorbates and/or intermediates has been proposed. Main process routes comprising partial oxidation of the said diol to aldehydes (methylglyoxal, lactaldehyde, acetaldehyde, etc.) as well as diol total oxidation are considered, and the corresponding reaction profiles are represented. The main structural and energetic parameters for the key reaction adsorbates and intermediates and thermochemical data for their main transformations are predicted. The results obtained can be used in further modeling of both vapor- and liquid phase oxidation of propylene glycol over silver catalysts.

Original language	English
Pages (from-to)	36-42
Number of pages	7
Journal	Journal of Molecular Catalysis A: Chemical
Volume	417
DOIs	https://doi.org/10.1016/j.molcata.2016.03.011
Publication status	Published - 1 Jun 2016

Keywords

DFT
Intermediates
Oxidation
Propylene glycol
Silver cluster

ASJC Scopus subject areas

Catalysis
Process Chemistry and Technology
Physical and Theoretical Chemistry

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10.1016/j.molcata.2016.03.011

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title = "Propylene glycol oxidation over silver catalysts: A theoretical study",

abstract = "A theoretical interpretation of the mechanism of gas phase propylene glycol oxidation to methylglyoxal over silver catalysts is considered. A model system represented four-atom silver cluster interacting with process adsorbates and/or intermediates has been proposed. Main process routes comprising partial oxidation of the said diol to aldehydes (methylglyoxal, lactaldehyde, acetaldehyde, etc.) as well as diol total oxidation are considered, and the corresponding reaction profiles are represented. The main structural and energetic parameters for the key reaction adsorbates and intermediates and thermochemical data for their main transformations are predicted. The results obtained can be used in further modeling of both vapor- and liquid phase oxidation of propylene glycol over silver catalysts.",

keywords = "DFT, Intermediates, Oxidation, Propylene glycol, Silver cluster",

author = "Salaev, {M. A.} and Poleshchuk, {O. Kh} and Vodyankina, {O. V.}",

year = "2016",

month = jun,

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language = "English",

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pages = "36--42",

journal = "Journal of Molecular Catalysis A: Chemical",

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T1 - Propylene glycol oxidation over silver catalysts

T2 - A theoretical study

AU - Salaev, M. A.

AU - Poleshchuk, O. Kh

AU - Vodyankina, O. V.

PY - 2016/6/1

Y1 - 2016/6/1

N2 - A theoretical interpretation of the mechanism of gas phase propylene glycol oxidation to methylglyoxal over silver catalysts is considered. A model system represented four-atom silver cluster interacting with process adsorbates and/or intermediates has been proposed. Main process routes comprising partial oxidation of the said diol to aldehydes (methylglyoxal, lactaldehyde, acetaldehyde, etc.) as well as diol total oxidation are considered, and the corresponding reaction profiles are represented. The main structural and energetic parameters for the key reaction adsorbates and intermediates and thermochemical data for their main transformations are predicted. The results obtained can be used in further modeling of both vapor- and liquid phase oxidation of propylene glycol over silver catalysts.

AB - A theoretical interpretation of the mechanism of gas phase propylene glycol oxidation to methylglyoxal over silver catalysts is considered. A model system represented four-atom silver cluster interacting with process adsorbates and/or intermediates has been proposed. Main process routes comprising partial oxidation of the said diol to aldehydes (methylglyoxal, lactaldehyde, acetaldehyde, etc.) as well as diol total oxidation are considered, and the corresponding reaction profiles are represented. The main structural and energetic parameters for the key reaction adsorbates and intermediates and thermochemical data for their main transformations are predicted. The results obtained can be used in further modeling of both vapor- and liquid phase oxidation of propylene glycol over silver catalysts.

KW - DFT

KW - Intermediates

KW - Oxidation

KW - Propylene glycol

KW - Silver cluster

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