Journal article
Formation of environmentally-persistent free radicals (EPFR) on α-Al2O3 clusters
RSC Advances, Vol.7(83), pp.52672-52683
2017
Abstract
Alumina oxides assume prominent catalytic applications in a wide range of industrial processes. However, alumina surfaces also serve as potent promoters in the heterogeneous formation of the notorious environmentally-persistent free radicals (EPFR). Herein, we theoretically examine dissociative adsorption mechanisms of phenol molecules over Al2O3 and hydrated Al2O3·nH2O clusters that mimic dehydrated and hydrated alumina structures, respectively. We show that fission of the phenol's hydroxyl bond over dehydrated alumina systematically incurs lower energy barriers in reference to the hydrated structures. A 1,2-water elimination step marks the most feasible channel in the interaction of phenol with hydrated clusters. The relevance of the acidity sites to the catalytic activity of alumina is clearly supported by the finding that the catalytic activity of the alumina surface in producing the phenoxy/phenolate species reversibly correlates with the degree of hydroxyl coverage. Desorption of adsorbed phenolates requires sizable desorption energies, and thus is expected to facilitate surface-mediated condensation into dioxin-like moieties.
Details
- Title
- Formation of environmentally-persistent free radicals (EPFR) on α-Al2O3 clusters
- Authors/Creators
- N.W. Assaf (Author/Creator)M. Altarawneh (Author/Creator)M.W. Radny (Author/Creator)J. Al-Nu'airat (Author/Creator)B.Z. Dlugogorski (Author/Creator)
- Publication Details
- RSC Advances, Vol.7(83), pp.52672-52683
- Publisher
- Royal Society of Chemistry
- Identifiers
- 991005541898307891
- Copyright
- © 2017 Royal Society of Chemistry
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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InCites Highlights
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- Collaboration types
- Domestic collaboration
- Citation topics
- 2 Chemistry
- 2.41 Catalysts
- 2.41.25 Catalytic Oxidation
- Web Of Science research areas
- Chemistry, Multidisciplinary
- ESI research areas
- Chemistry