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research article

Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction

Blumberger, Jochen
•
Bernasconi, Leonardo
•
Tavernelli, Ivano  
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2004
Journal of the American Chemical Society

Electronic states and solvation of Cu and Ag aqua ions are investigated by comparing the Cu2+ + e- -> Cu+ and Ag2+ + e- -> Ag+ redox reactions using d. functional-based computational methods. The coordination no. of aq. Cu2+ is found to fluctuate between 5 and 6 and reduces to 2 for Cu+, which forms a tightly bound linear dihydrate. Redn. of Ag2+ changes the coordination no. from 5 to 4. The energetics of the oxidn. reactions is analyzed by comparing vertical ionization potentials, relaxation energies, and vertical electron affinities. The model is validated by a computation of the free energy of the full redox reaction Ag2+ + Cu+ -> Ag+ + Cu2+. Investigation of the one-electron states shows that the redox active frontier orbitals are confined to the energy gap between occupied and empty states of the pure solvent and localized on the metal ion hydration complex. The effect of solvent fluctuations on the electronic states is highlighted in a computation of the UV absorption spectrum of Cu+ and Ag+. [on SciFinder (R)]

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Type
research article
DOI
10.1021/ja0390754
Author(s)
Blumberger, Jochen
Bernasconi, Leonardo
Tavernelli, Ivano  
Vuilleumier, Rodolphe
Sprik, Michiel
Date Issued

2004

Published in
Journal of the American Chemical Society
Volume

126

Issue

12

Start page

3928

End page

3938

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/226223
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