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Sudha Venkatachalam, Timo Jacob

DFT Studies on the Nature of Coadsorbates on SO₄^2-/Au(111)

Keywords: Density functional theory, Au(111) Surface, Sulfate Adsorption, Hydronium, Water

Density Functional Theory (DFT) studies were performed on the adsorption of sulfate on Au(111). Focusing on the well-known (√3 × √7)R19.1º structure reported by various surface sensitive techniques, the coadsorption of H₃O⁺ and/or H₂O has been considered in different combinations. The calculated binding energies show that the coadsorption of a single H₃O⁺ per sulfate is the most stable configuration, which is in agreement with experimental observations. Further, we find that in the case of coadsorption of both H₃O⁺ and H₂O along with sulfate, one of the protons of hydronium moves to sulfate, finally leading to bisulfate with two coadsorbed water molecules. Besides the morphology and energetics of the different configurations, we also discuss the nature of the surface bonds by analyzing the charge density distribution.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 221, 09/2007
Pages: 1393 - 1406

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