Why are trace amounts of chloride so highly surface-active?
| Autor: | Elizabeth Santos, Fernanda Juarez, Paola Quaino, Wolfgang Schmickler, Estefanía Colombo, Megan N. Jackson |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
General Chemical Engineering
02 engineering and technology 010402 general chemistry 01 natural sciences Chloride Analytical Chemistry Ion Molecular dynamics Adsorption Electrochemistry medicine CHLORINE ADSORTION DENSITY FUNCTIONAL THEORY Potential of mean force Aqueous solution Chemistry Otras Ciencias Químicas Ciencias Químicas Solvation POTENTIAL OF MEAN FORCE 021001 nanoscience & nanotechnology 0104 chemical sciences Chemical physics MOLECULAR DYNAMICS Density functional theory 0210 nano-technology CIENCIAS NATURALES Y EXACTAS medicine.drug |
| Zdroj: | Journal of Electroanalytical Chemistry. 847:113128 |
| ISSN: | 1572-6657 |
| Popis: | On many metals, small quantities of chloride are known to be adsorbed at potentials well below the potential of zero charge and to influence other electrochemical processes. In order to understand this behavior, we have investigated the adsorption of a single Cl− ion from aqueous solution by a combination of density functional theory and classical molecular dynamics, taking Au(111) as a model surface. While in the vacuum, Cl is adsorbed directly on the surface in the 3-fold hollow sites, in aqueous solution the optimal position lies a fraction of an Ångstrom towards the solution, where the ion is almost fully solvated and mobile in the direction parallel to the surface. As a result, the adsorption of a single ion is exothermic by about -0.6 eV, even at the potential of zero charge. This adsorption behavior is limited to low coverages, because the adsorbates repel each other and because full solvation shells can only form at low coverage. Fil: Juárez, Fernanda. Universitat Ulm; Alemania Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina Fil: Colombo, Estefanía. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina Fil: Santos, Elizabeth del Carmen. Universitat Ulm; Alemania. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina Fil: Jackson, Megan N.. Massachusetts Institute Of Technology Mit; Fil: Schmickler, Wolfgang. Universitat Ulm; Alemania |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect