Monte Carlo simulations of Ag and Ag in aqueous solution. Redox potential of the Ag/Ag couple
Journal of Physical Chemistry B, ISSN: 1089-5647, Vol: 105, Issue: 38, Page: 9363-9369
2001
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Article Description
We have performed Monte Carlo simulations of the Ag cation and of the Ag atom in water. We have used the Kozack and Jordan polarizable water potential. The pairwise solute-water potentials and the three-body cation-water potential are based on MP2 calculations. We get for the hydration enthalpy of Ag the value -5.65 ± 0.15 eV, in good agreement with the experimental value: -5.5 ± 0.1 eV. For the ionization free energy of Ag, we have tested three available methods (thermodynamic perturbation, overlapping distribution, and self-consistent histograms methods) and found out that they yield very close results. The redox potential of the Ag/Ag couple is estimated to be -2.3 V/NHE. Since our potentials include no empirical data, the agreement with the electrochemical value, -1.9 V/NHE, and the thermochemical value, -2.1 V/NHE, is satisfactory.
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