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Titolo:
Monte Carlo simulations of Ag+ and Ag in aqueous solution. Redox potentialof the Ag+/Ag couple
Autore:
Dubois, V; Archirel, P; Boutin, A;
Indirizzi:
Univ Paris 11, Chim Phys Lab, F-91405 Orsay, France Univ Paris 11 Orsay France F-91405 Chim Phys Lab, F-91405 Orsay, France
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 38, volume: 105, anno: 2001,
pagine: 9363 - 9369
SICI:
1520-6106(20010927)105:38<9363:MCSOAA>2.0.ZU;2-3
Fonte:
ISI
Lingua:
ENG
Soggetto:
SILVER ATOMS; FREE-ENERGY; SOLVATION; LI+; NA+;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
26
Recensione:
Indirizzi per estratti:
Indirizzo: Archirel, P Univ Paris 11, Chim Phys Lab, UMR 8000,Bat 350, F-91405 Orsay,France Univ Paris 11 UMR 8000,Bat 350 Orsay France F-91405 y, France
Citazione:
V. Dubois et al., "Monte Carlo simulations of Ag+ and Ag in aqueous solution. Redox potentialof the Ag+/Ag couple", J PHYS CH B, 105(38), 2001, pp. 9363-9369

Abstract

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 ofAg+ 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 testedthree 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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Documento generato il 28/11/20 alle ore 22:02:43