Journal
ACS CATALYSIS
Volume 6, Issue 2, Pages 878-889Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.5b01217
Keywords
1-octadecanol; dehydration; H-BEA zeolite; density functional theory; Bronsted acid site; Lewis acid site
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Funding
- AlgenFlugKraft project
- Graduate School (Faculty Graduate Center of Chemistry) of the Technische Universitat Munchen
- Elitenetzwerk Bayern (Graduate School NanoCat)
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences
- DOE's Office of Biological and Environmental Research
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Liquid-phase dehydration of 1-octadecanol, which is intermediately formed during the hydrodeoxygenation of microalgae oil on zeolite H-BEA, has been studied, combining experiment and theory. Both the OH group and the alkyl chain of 1-octadecanol interact with zeolite Bronsted acid sites, inducing inefficient utilization in the presence of high acid-site concentrations. The parallel intramolecular and intermolecular dehydration pathways, leading to octadecene and dioctadecyl ether, have different activation energies and pass through different reaction intermediates. The formation of surface alkoxides is the rate-limiting step in the intramolecular dehydration, whereas the intermolecular dehydration proceeds via a bulky dimer intermediate, occurring preferentially at the pore mouth or outer surface of zeolite crystallites. Despite the main contribution of Bronsted acid sites toward both dehydration pathways, Lewis acid sites are also active to form dioctadecyl ether.
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