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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

Sažetak

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.

Ključne riječi

Hrčak ID:

194173

URI

https://hrcak.srce.hr/194173

Datum izdavanja:

15.2.1984.

Posjeta: 452 *