Please use this identifier to cite or link to this item:
|Title: ||Adsorption of two phenoxyacid compounds on a clay surface: a theoretical study|
|Authors: ||Prates Ramalho, J. P.|
Dordio, Ana V.
Palace Carvalho, A. J.
|Issue Date: ||2013|
|Citation: ||Prates Ramalho, J. P.; Dordio, Ana V.; Palace Carvalho, A. J.Adsorption of two phenoxyacid compounds on a clay surface: a theoretical study, Adsorption, 19, 937-944, 2013.|
|Abstract: ||Using density functional theory methods, we studied the adsorption of (4-chloro 2-methylphenoxy)acetic acid (MCPA) and 2-(4-chlorophenoxy)-2-methylpropanoic
acid, therapeutically used under the name of clofibric acid (CA), two commonly detected water pollutants, both in neutral and ionized form on a model surface of muscovite. We report the geometries of the adsorbed species and discuss their interaction with the surface. It was
found that the ionized adsorbates interact more strongly with the surface than do their neutral forms particularly for MCPA when compared with CA, which points to the same
direction of previous experimental findings. Changes on the electron density due to adsorption has been studied by means of Bader charges analysis and it was found that
electronic density is transferred from the anions to the surface and less significantly from the surface to the neutral molecules on adsorption.|
|Appears in Collections:||CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.