Adsorption of chlorophenol on the Cu(1 1 1) surface: A first-principles density functional theory study

Mohammednoor Altarawneh; Marian W. Radny; Phillip V. Smith; John C. Mackie; Eric M. Kennedy; Bogdan Z. Dlugogorski

doi:10.1016/j.apsusc.2008.01.045

Adsorption of chlorophenol on the Cu(1 1 1) surface: A first-principles density functional theory study

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

Research output: Contribution to journal › Article › peer-review

30 Citations (Scopus)

Abstract

The interaction between a 2-chlorophenol (C₆H₄OHCl) molecule and the Cu(1 1 1) surface has been investigated using density functional theory as an initial step in gaining a better understanding of the catalyzed formation of dioxin compounds on a clean copper surface. The 2-chlorophenol molecule is found to form several weakly bonded, horizontally and vertically oriented configurations. Dissociative modes have also been investigated. For the latter, the formation of phenyl and benzyne fragments is found to be more energetically favourable than the formation of 2-chlorophenoxy radicals.

Original language	English
Pages (from-to)	4218-4224
Number of pages	7
Journal	Applied Surface Science
Volume	254
Issue number	14
DOIs	https://doi.org/10.1016/j.apsusc.2008.01.045
Publication status	Published - May 15 2008
Externally published	Yes

Keywords

Chemisorption
Copper
Density functional calculations
Models of surface chemical reactions

ASJC Scopus subject areas

General Chemistry
Condensed Matter Physics
General Physics and Astronomy
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1016/j.apsusc.2008.01.045

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title = "Adsorption of chlorophenol on the Cu(1 1 1) surface: A first-principles density functional theory study",

abstract = "The interaction between a 2-chlorophenol (C6H4OHCl) molecule and the Cu(1 1 1) surface has been investigated using density functional theory as an initial step in gaining a better understanding of the catalyzed formation of dioxin compounds on a clean copper surface. The 2-chlorophenol molecule is found to form several weakly bonded, horizontally and vertically oriented configurations. Dissociative modes have also been investigated. For the latter, the formation of phenyl and benzyne fragments is found to be more energetically favourable than the formation of 2-chlorophenoxy radicals.",

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T2 - A first-principles density functional theory study

AU - Altarawneh, Mohammednoor

AU - Radny, Marian W.

AU - Smith, Phillip V.

AU - Mackie, John C.

AU - Kennedy, Eric M.

AU - Dlugogorski, Bogdan Z.

PY - 2008/5/15

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N2 - The interaction between a 2-chlorophenol (C6H4OHCl) molecule and the Cu(1 1 1) surface has been investigated using density functional theory as an initial step in gaining a better understanding of the catalyzed formation of dioxin compounds on a clean copper surface. The 2-chlorophenol molecule is found to form several weakly bonded, horizontally and vertically oriented configurations. Dissociative modes have also been investigated. For the latter, the formation of phenyl and benzyne fragments is found to be more energetically favourable than the formation of 2-chlorophenoxy radicals.

AB - The interaction between a 2-chlorophenol (C6H4OHCl) molecule and the Cu(1 1 1) surface has been investigated using density functional theory as an initial step in gaining a better understanding of the catalyzed formation of dioxin compounds on a clean copper surface. The 2-chlorophenol molecule is found to form several weakly bonded, horizontally and vertically oriented configurations. Dissociative modes have also been investigated. For the latter, the formation of phenyl and benzyne fragments is found to be more energetically favourable than the formation of 2-chlorophenoxy radicals.

KW - Chemisorption

KW - Copper

KW - Density functional calculations

KW - Models of surface chemical reactions

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Adsorption of chlorophenol on the Cu(1 1 1) surface: A first-principles density functional theory study

Abstract

Keywords

ASJC Scopus subject areas

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