Luque, N. B. and Woelki, S. and Henderson, D. and Schmickler, W. (2011) A model for the electrical double layer combining integral equation techniques with quantum density functional theory. ELECTROCHIMICA ACTA, 56 (21). pp. 7298-7302. ISSN 0013-4686,
Full text not available from this repository. (Request a copy)Abstract
We have complemented the singlet reference interaction site model for the electric double layer by quantum chemical calculations for the interaction of ions and solvents with an electrode. Specific calculations have been performed for an aqueous solution of NaCl in contact with a Ag(1 1 1) electrode. The particle profiles near the electrode show the specific adsorption of Cl- ions, but not of Na+, and are at least in qualitative agreement with those obtained by molecular dynamics. Including the electronic response of the silver surface into the model results in reasonable capacity-charge characteristics. (C) 2011 Elsevier Ltd. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SITE THEORY; RISM THEORY; INTERFACE; MIXTURES; SURFACES; ELECTROLYTES; SIMULATION; ELECTRODES; Double-layer theory; Integral equations; Quantum density functional theory; Helmholtz capacity |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 02 Jun 2020 08:17 |
| Last Modified: | 02 Jun 2020 08:17 |
| URI: | https://pred.uni-regensburg.de/id/eprint/20377 |
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