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 | |
| Publication status | Published - 1 Jun 2016 |
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Keywords
- DFT
- Intermediates
- Oxidation
- Propylene glycol
- Silver cluster
ASJC Scopus subject areas
- Catalysis
- Process Chemistry and Technology
- Physical and Theoretical Chemistry
Cite this
Propylene glycol oxidation over silver catalysts : A theoretical study. / Salaev, M. A.; Poleshchuk, O. Kh; Vodyankina, O. V.
In: Journal of Molecular Catalysis A: Chemical, Vol. 417, 01.06.2016, p. 36-42.Research output: Contribution to journal › Article
}
TY - JOUR
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
UR - http://www.scopus.com/inward/record.url?scp=84961576014&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84961576014&partnerID=8YFLogxK
U2 - 10.1016/j.molcata.2016.03.011
DO - 10.1016/j.molcata.2016.03.011
M3 - Article
VL - 417
SP - 36
EP - 42
JO - Journal of Molecular Catalysis A: Chemical
JF - Journal of Molecular Catalysis A: Chemical
SN - 1381-1169
ER -