Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/43029
- Adsorption of chlorophenol on the Cu(111) surface: a first-principles density functional theory study
Radny, Marian W.;
Smith, Phillip V.;
Mackie, John C.;
Kennedy, Eric M.;
Dlugogorski, Bogdan Z.
- The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
- 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.
- Applied Surface Science Vol. 254, Issue 14, p. 4218-4224
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density functional calculations;
models of surface chemical reactions;
- Resource Type
- journal article