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

Journal Article · Thu Aug 12 04:00:00 EDT 2010 · Journal of Physical Chemistry C, 115(4):961–971

DOI:https://doi.org/10.1021/jp104136s· OSTI ID:1097991

Kandoi, Shampa; Greeley, Jeffrey P.; Simonetti, Dante A.; Shabaker, John; Dumesic, James A.; Mavrikakis, Manos

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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: DOE Office of Science; USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1097991
• Journal Information: Journal of Physical Chemistry C, 115(4):961–971, Journal Name: Journal of Physical Chemistry C, 115(4):961–971
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory