Croatica Chemica Acta, Vol. 57 No. 1, 1984.
Original scientific paper
Theoretical Study of Adsorption of Carbonyl Compounds on Ionic Crystals: I. Formaldehyde, Glyoxal, o- and p-Benzoquinone on the (100) Face of Sodium Chloride
Andre Julg
; Laboratoire de Chimie Theorique. Universite de Provence. Place V. Hugo, 13331 Marseille Cedex 3 - France
B. Deprick
; Laboratoire de Chimie Theorique. Universite de Provence. Place V. Hugo, 13331 Marseille Cedex 3 - France
Abstract
We have stmdied the adsorption of molecules such as formaldehyde,
glyoxal, o- and p-benzoquinone on the (100) face
of sodium chloride. The electronic adso["'Jltion energy is evaluated
by means of an »ab~ini.tio« SCF method and the dispersion
enexgy by means of a semi-empirical Lennard-Jones
pair potential. The total adsorption energies are equal to 2.3
kcal/mole for the formaldehyde along the { 0, 1, 0} ddrection
abo;ve 01-, and to 4.6, 7.3 and 7.6 kcal/mole respectively for
.the glyoxal and the p- and o-benzoquinone along the {O, 1, 1}
direction above ain anion alignment. We also show the effect
of the superficial defects as steps and kinks, in the adsorption
phenomena. Vaxious applications are envisaged.
Keywords
Hrčak ID:
194173
URI
Publication date:
15.2.1984.
Visits: 452 *