R. R. Nazmutdinovz and T. T. Zinkicheva
Kazan State Technological University,
ul. Karla Marksa 68, Kazan, 420015 Tatarstan, Russia
Received March 22, 2004
Abstract—The fluoride ion adsorption from a gas phase on various faces of a single crystal of silver is studied
by a density functional method within a cluster model for metal. The adsorption bond energy is found to
increase in the series Ag(100) < Ag(111) < Ag(311) < Ag(110). A substantial structural and energetic heteroge-
neity of various adsorption sites is revealed. The results are utilized to simulate the electrochemical interface
between individual faces of a single crystal of silver and aqueous solutions containing the fluoride ion. It is
assumed that the adsorption potential may be represented as the sum of two contributions, one of which
describes the metal–ion interaction and the other, the ion solvation energy. The plotted adsorption terms take
into account partial degradation of the fluoride ion when adsorbed from an aqueous solution. Estimates of dis-
creteness of the electrical double layer are presented. A conclusion on the maximum manifestation of specific
adsorption of the fluoride ion for the Ag(100) face is made.
Key words: specific adsorption, fluoride ions, faces of a single crystal of silver, cluster model of an electrode,
density functional method
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