- Title
- Adsorption of 2-chlorophenol on Cu₂O(1 1 1)–CuCUS: a first-principles density functional study
- Creator
- Altarawneh, Mohammednoor; Radny, Marian W.; Smith, Phillip V.; Mackie, John C.; Kennedy, Eric M.; Dlugogorski, Bogdan Z.; Soon, Aloysius; Stampfl, Catherine
- Relation
- Applied Surface Science Vol. 256, Issue 15, p. 4764-4770
- Publisher Link
- http://dx.doi.org/10.1016/j.apsusc.2010.01.101
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2010
- Description
- First-principles density functional theory and a periodic-slab model have been utilized to investigate the adsorption of a 2-chlorophenol molecule on a CuO(1 1 1) surface with a vacant Cu surface site, namely Cu₂O(1 1 1)–CuCUS. Several vertical and flat orientations have been studied. All of these molecular configurations interact very weakly with the Cu₂O(1 1 1)–CuCUS surface, an observation which also holds for clean copper surfaces and the Cu₂O(1 1 0):CuO surface. Hydroxyl-bond dissociation assisted by the surface was found to be endoergic by 0.42–1.72 eV, depending predominantly on the position of the isolated H on the surface. In addition, the corresponding adsorbed 2-chlorophenoxy moiety was found to be more stable than a vacuum 2-chlorophenoxy radical by about 0.76 eV. Despite these predicted endoergicities, however, we would predict the formation of 2-chlorophenoxy radicals from gaseous 2-chlorophenol over the copper (I) oxide Cu₂O(1 1 1)–CuCUS surface to be a feasible and important process in the formation of PCDD/Fs in the post-flame region where gas-phase routes are negligible.
- Subject
- 2-chlorophenol; PCDD/F; polychlorodibenzo-p-dioxins; polychlorodibenzofurans; CuO; DFT calculations
- Identifier
- http://hdl.handle.net/1959.13/921628
- Identifier
- uon:9350
- Identifier
- ISSN:0169-4332
- Language
- eng
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