Adsorption of S² and HS Ions on the (111) Face of Coinage
Metals: A Quantum-Chemical Study

N. A. Rogozhnikov^z

Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences,
Novosibirsk, Russia

Received May 21, 2012

Abstract—The interactions of S^2– and HS^– ions with gold, silver, and copper were studied by density func-
tional theory using the cluster model of the metal surface. The geometrical and energy characteristics of the
interactions of these ions with the surface metal atoms were evaluated. The S^2– ions form stronger chemical
bonds with the surface metal atoms than HS^– ions. A significant charge transfer from anion to metal occurs dur-
ing the adsorption. The adsorbability increased in the series Ag < Cu < Au for both anions. The HS^– ion showed
greater ability to be transferred to the surface during the electrochemical adsorption due to the strong hydration
of the S^2– ion. In alkaline media, however, the dissociation of the adsorbed HS^– leads to its conversion to S^2–.

Keywords: quantum chemistry, surface, adsorption, gold, silver, copper, sulfide ion

DOI: 10.1134/S1023193513110104

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