NDLI: Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study

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Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study

Content Provider	Royal Society of Chemistry (RSC)
Author	Kostetskyy, Pavlo Mpourmpakis, Giannis
Copyright Year	2015
Abstract	Olefin formation pathways on Lewis acid (LA) sites of Al2O3, Ga2O3 and In2O3 and gallium- and indium-doped alumina were investigated using Density Functional Theory (DFT) calculations. We considered two different olefin formation pathways, through alcohol dehydration and ether decomposition via both E1 and E2 type of elimination mechanisms. Both pathways evolve through a concerted E2 type of mechanism. Our results indicate that alumina is most active in alcohol dehydration reactions and the presence of dopants does not improve the catalytic activity. Correlations between the calculated energy barriers and the physicochemical properties of the oxides were identified and a dehydration model was constructed. The model accounts for surface acidity, base-site strength and the alcohol carbenium ion stability (CIS). We demonstrate a strong correlation between the ether decomposition and the alcohol dehydration barriers allowing us to extend the dehydration model predictions to ether decomposition chemistry.
Starting Page	4547
Ending Page	4555
Page Count	9
File Format	HTM / HTML PDF
ISSN	20444753
Volume Number	5
Issue Number	9
Journal	Catalysis Science & Technology
DOI	10.1039/c5cy00925a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Aluminium oxide Gallium Ether Commonwealth of Independent States Ion CIS Organic chemistry Alkene LA Carboxylic acid Lewis Density functional theory Los Angeles Gallium(III) oxide Dehydration reaction
Content Type	Text
Resource Type	Article
Subject	Catalysis

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Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study

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