Formation of Environmentally Persistent Free Radicals on α-Al2O3
| Autor: | Ibukun Oluwoye, Bogdan Z. Dlugogorski, Slawomir M. Lomnicki, Marian W. Radny, Mohammednoor Altarawneh, Niveen W. Assaf |
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| Rok vydání: | 2016 |
| Předmět: |
Chemistry
Radical Inorganic chemistry Binding energy 02 engineering and technology General Chemistry Activation energy 010501 environmental sciences 021001 nanoscience & nanotechnology 01 natural sciences Catalysis Metal chemistry.chemical_compound Adsorption visual_art visual_art.visual_art_medium Environmental Chemistry Moiety Phenol 0210 nano-technology 0105 earth and related environmental sciences |
| Zdroj: | Environmental Science & Technology. 50:11094-11102 |
| ISSN: | 1520-5851 0013-936X |
| DOI: | 10.1021/acs.est.6b02601 |
| Popis: | Metal oxides exhibit catalytic activity for the formation of environmentally persistent free radicals (EPFRs). Here, we investigate, via first-principles calculations, the activity of alumina α-Al2O3(0001) surface toward formation of phenolic EPFRs, under conditions relevant to cooling down zones of combustion systems. We show that, molecular adsorption of phenol on α-Al2O3(0001) entails binding energies in the range of −202 kJ/mol to −127 kJ/mol. The dehydroxylated alumina catalyzes the conversion of phenol into its phenolate moiety with a modest activation energy of 48 kJ/mol. Kinetic rate parameters, established over the temperature range of 300 to 1000 K, confirm the formation of the phenolate as the preferred pathways for the adsorption of phenol on alumina surfaces, corroborating the role of particulate matter in the cooling down zone of combustion systems in the generation of EFPRs. |
| Databáze: | OpenAIRE |
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