Adsorption of 2-chlorophenol on Cu 2 O(1 1 1)-Cu CUS: A first-principles density functional study

Mohammednoor Altarawneh, Marian W. Radny, Phillip V. Smith, John C. Mackie, Eric M. Kennedy, Bogdan Z. Dlugogorski, Aloysius Soon, Catherine Stampfl

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Abstract

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 Cu 2 O(1 1 1)-Cu CUS . Several vertical and flat orientations have been studied. All of these molecular configurations interact very weakly with the Cu 2 O(1 1 1)-Cu CUS surface, an observation which also holds for clean copper surfaces and the Cu 2 O(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 Cu 2 O(1 1 1)-Cu CUS 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.

Original languageEnglish
Pages (from-to)4764-4770
Number of pages7
JournalApplied Surface Science
Volume256
Issue number15
DOIs
Publication statusPublished - 2010 May 15

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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    Altarawneh, M., Radny, M. W., Smith, P. V., Mackie, J. C., Kennedy, E. M., Dlugogorski, B. Z., Soon, A., & Stampfl, C. (2010). Adsorption of 2-chlorophenol on Cu 2 O(1 1 1)-Cu CUS: A first-principles density functional study. Applied Surface Science, 256(15), 4764-4770. https://doi.org/10.1016/j.apsusc.2010.01.101