Adsorption of chlorophenol on the Cu(111) surface: a first-principles density functional theory study

Title: Adsorption of chlorophenol on the Cu(111) surface: a first-principles density functional theory study
Creator: Altarawneh, Mohammednoor; Radny, Marian W.; Smith, Phillip V.; Mackie, John C.; Kennedy, Eric M.; Dlugogorski, Bogdan Z.
Relation: Applied Surface Science Vol. 254, Issue 14, p. 4218-4224
Publisher Link: http://dx.doi.org/10.1016/j.apsusc.2008.01.045
Publisher: Elsevier
Resource Type: journal article
Date: 2008
Description: The interaction between a 2-chlorophenol (C₆H₄OHCl) molecule and the Cu(111) 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.
Subject: density functional calculations; models of surface chemical reactions; chemisorption; copper
Identifier: uon:5163
Identifier: http://hdl.handle.net/1959.13/43029
Identifier: ISSN:0169-4332
Reviewed

		Thumbnail	File	Description	Size	Format