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Title: Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases

Abstract

First-principles, periodic, density functional theory (DFT) calculations are carried out on Pt(111) to investigate the structure and energetics of dehydrogenated ethylene glycol species and transition states for the cleavage of C-H/O-H and C-C bonds. Additionally, reaction kinetics studies are carried out for the vapor phase reforming of ethylene glycol (C2H6O2) over Pt/Al2O3 at various temperatures, pressures, and feed concentrations. These results are compared to data for aqueous phase reforming of ethylene glycol on this Pt catalyst, as reported in a previous publication (Shabaker, J. W.; et al. J. Catal. 2003, 215, 344). Microkinetic models were developed to describe the reaction kinetics data obtained for both the vapor-phase and aqueous-phase reforming processes. The results suggest that C-C bond scission in ethylene glycol occurs at an intermediate value of x (3 or 4) in C2HxO2. It is also found that similar values of kinetic parameters can be used to describe the vapor and aqueous phase reforming data, suggesting that the vapor phase chemistry of this reaction over platinum is similar to that in the aqueous phase over platinum.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1097991
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry C, 115(4):961–971
Additional Journal Information:
Journal Name: Journal of Physical Chemistry C, 115(4):961–971
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Kandoi, Shampa, Greeley, Jeffrey P., Simonetti, Dante A., Shabaker, John, Dumesic, James A., and Mavrikakis, Manos. Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases. United States: N. p., 2010. Web. doi:10.1021/jp104136s.
Kandoi, Shampa, Greeley, Jeffrey P., Simonetti, Dante A., Shabaker, John, Dumesic, James A., & Mavrikakis, Manos. Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases. United States. https://doi.org/10.1021/jp104136s
Kandoi, Shampa, Greeley, Jeffrey P., Simonetti, Dante A., Shabaker, John, Dumesic, James A., and Mavrikakis, Manos. 2010. "Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases". United States. https://doi.org/10.1021/jp104136s.
@article{osti_1097991,
title = {Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases},
author = {Kandoi, Shampa and Greeley, Jeffrey P. and Simonetti, Dante A. and Shabaker, John and Dumesic, James A. and Mavrikakis, Manos},
abstractNote = {First-principles, periodic, density functional theory (DFT) calculations are carried out on Pt(111) to investigate the structure and energetics of dehydrogenated ethylene glycol species and transition states for the cleavage of C-H/O-H and C-C bonds. Additionally, reaction kinetics studies are carried out for the vapor phase reforming of ethylene glycol (C2H6O2) over Pt/Al2O3 at various temperatures, pressures, and feed concentrations. These results are compared to data for aqueous phase reforming of ethylene glycol on this Pt catalyst, as reported in a previous publication (Shabaker, J. W.; et al. J. Catal. 2003, 215, 344). Microkinetic models were developed to describe the reaction kinetics data obtained for both the vapor-phase and aqueous-phase reforming processes. The results suggest that C-C bond scission in ethylene glycol occurs at an intermediate value of x (3 or 4) in C2HxO2. It is also found that similar values of kinetic parameters can be used to describe the vapor and aqueous phase reforming data, suggesting that the vapor phase chemistry of this reaction over platinum is similar to that in the aqueous phase over platinum.},
doi = {10.1021/jp104136s},
url = {https://www.osti.gov/biblio/1097991}, journal = {Journal of Physical Chemistry C, 115(4):961–971},
number = ,
volume = ,
place = {United States},
year = {Thu Aug 12 00:00:00 EDT 2010},
month = {Thu Aug 12 00:00:00 EDT 2010}
}