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

Research output: Contribution to journalArticle

6 Citations (Scopus)

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

Fingerprint

Adsorption
adsorption
vertical orientation
copper
Copper oxides
2-chlorophenol
Hydroxyl Radical
Density functional theory
Copper
flames
slabs
Gases
routes
Vacuum
dissociation
vapor phases
density functional theory
vacuum
Molecules
oxides

All Science Journal Classification (ASJC) codes

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

Cite this

Altarawneh, M., Radny, M. W., Smith, P. V., Mackie, J. C., Kennedy, E. M., Dlugogorski, B. Z., ... 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
Altarawneh, Mohammednoor ; Radny, Marian W. ; Smith, Phillip V. ; Mackie, John C. ; Kennedy, Eric M. ; Dlugogorski, Bogdan Z. ; Soon, Aloysius ; Stampfl, Catherine. / Adsorption of 2-chlorophenol on Cu 2 O(1 1 1)-Cu CUS : A first-principles density functional study. In: Applied Surface Science. 2010 ; Vol. 256, No. 15. pp. 4764-4770.
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Altarawneh, M, Radny, MW, Smith, PV, Mackie, JC, Kennedy, EM, Dlugogorski, BZ, 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, vol. 256, no. 15, pp. 4764-4770. https://doi.org/10.1016/j.apsusc.2010.01.101

Adsorption of 2-chlorophenol on Cu 2 O(1 1 1)-Cu CUS : A first-principles density functional study. / Altarawneh, Mohammednoor; Radny, Marian W.; Smith, Phillip V.; Mackie, John C.; Kennedy, Eric M.; Dlugogorski, Bogdan Z.; Soon, Aloysius; Stampfl, Catherine.

In: Applied Surface Science, Vol. 256, No. 15, 15.05.2010, p. 4764-4770.

Research output: Contribution to journalArticle

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T1 - Adsorption of 2-chlorophenol on Cu 2 O(1 1 1)-Cu CUS

T2 - A first-principles density functional study

AU - Altarawneh, Mohammednoor

AU - Radny, Marian W.

AU - Smith, Phillip V.

AU - Mackie, John C.

AU - Kennedy, Eric M.

AU - Dlugogorski, Bogdan Z.

AU - Soon, Aloysius

AU - Stampfl, Catherine

PY - 2010/5/15

Y1 - 2010/5/15

N2 - 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.

AB - 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.

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Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ et al. Adsorption of 2-chlorophenol on Cu 2 O(1 1 1)-Cu CUS: A first-principles density functional study. Applied Surface Science. 2010 May 15;256(15):4764-4770. https://doi.org/10.1016/j.apsusc.2010.01.101