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Journal ArticleDOI

Mechanistic Study of Alcohol Dehydration on γ-Al2O3

TLDR
In this paper, the acid sites on γ-Al2O3 were characterized using FTIR spectroscopy of adsorbed pyridine and temperature programmed desorption (TPD) of 2-propanamine, ethanol, 1-Propanol, 2-methyl-2propanol.
Abstract
The acid sites on γ-Al2O3 were characterized using FTIR spectroscopy of adsorbed pyridine and temperature programmed desorption (TPD) of 2-propanamine, ethanol, 1-propanol, 2-propanol, and 2-methyl-2-propanol, together with density functional theory (DFT) calculations. Following room-temperature adsorption and evacuation, the surface coverages of the adsorbed alcohols were between 2 and 3.2 × 1018 molecules/m2. For each of the adsorbed alcohols, reaction to olefin and water products occurred in a narrow peak that indicated reaction is a first-order process with a well-defined activation energy, which in turn depended strongly on the particular alcohol. DFT calculations on an Al8O12 cluster are in excellent agreement with the experimental observations and show that the transition states for dehydration had carbenium-ion character. The carbenium ion stability in terms of proton affinity (of alkenes) matches well with the activation energy of the dehydration reaction. Adsorption of water on the γ-Al2O3, foll...

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Recent Advances in Catalytic Conversion of Ethanol to Chemicals

TL;DR: A detailed summary of recent advances in catalytic conversion of ethanol to a wide range of chemicals and fuels can be found in this article, where the authors particularly focus on catalyst advances and fundamental understanding of reaction mechanisms involved in ethanol steam reforming.
Journal ArticleDOI

Catalysis Chemistry of Dimethyl Ether Synthesis

TL;DR: In this paper, the authors pay close attention to recent advances on the evolution of catalysts for direct dehydration from methanol and for the tandem catalysis from synthesis gas (syngas).
Journal ArticleDOI

Effect of hydrogen donor on liquid phase catalytic transfer hydrogenation of furfural over a Ru/RuO2/C catalyst

TL;DR: In this article, the effect of alcohol hydrogen donor on methyl furan production through catalytic transfer hydrogenation of furfural in the liquid phase has been investigated over a mildly calcined Ru/C catalyst in the temperature range of 110-200°C.
Journal ArticleDOI

Toward Understanding Metal-Catalyzed Ethanol Reforming

TL;DR: In this article, the authors analyze the reaction pathways for metal-catalyzed steam reforming of ethanol and discuss the available experimental and theoretical data to suggest alternatives to address three major issues: (i) the impact of particle size and metal oxidation state.
Journal ArticleDOI

Dehydration of ethanol over zeolites, silica alumina and alumina: Lewis acidity, Brønsted acidity and confinement effects

TL;DR: In this paper, the authors used FT-IR spectroscopy of the surface OH groups and adsorbed CO and pyridine to characterize the catalysts of a commercial H-FER, H-MFI and H-BEA.
References
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Journal ArticleDOI

Density‐functional thermochemistry. III. The role of exact exchange

TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI

Thermal desorption of gases

TL;DR: In this paper, the activation energy, rate constant and order of reaction from flash-filament desorption experiments were examined, and two heating schedules were considered: a linear variation of sample temperature with time (T = T 0+st), and a reciprocal temperature variation (1 T = 1 T 0 −αt).
Journal ArticleDOI

Bond Dissociation Energies of Organic Molecules

TL;DR: In this paper, a list of reliable bond energies that are based on a set of critically evaluated experiments is provided and a brief description of the three most important experimental techniques for measuring bond energies is provided.
Journal Article

Bond dissociation energies of organic molecules

TL;DR: This Account presents a list of reliable bond energies that are based on a set of critically evaluated experiments and demonstrates how these experimental data can be applied to yield the heats of formation of organic radicals and the bond enthalpies of more than 100 representative organic molecules.
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