Computer modelling of metal dissolution in the presence of aqueous electrolyte

Autor(en): Eglitis, RI
Philpott, MR
Stichwörter: ADSORPTION; CENTERS; CORUNDUM CRYSTALS; FIRST-PRINCIPLES; HARTREE-FOCK CALCULATIONS; INDO METHOD; MOLECULAR-DYNAMICS; PARAMETRIZATION; Physics; Physics, Multidisciplinary; SURFACES; WATER
Erscheinungsdatum: 2002
Herausgeber: CHINESE PHYSICAL SOC
Journal: CHINESE PHYSICS LETTERS
Volumen: 19
Ausgabe: 3
Startseite: 389
Seitenende: 390
Zusammenfassung: 
The semi-empirical Hartree Flock intermediate neglect of differential overlap (INDO) method was used to explore the potential energy surface of adsorbed water molecules and to speculate, using fairly simple cluster models, on the reaction path followed by metal ions leaving the surface. As an example, INDO calculations were used to calculate the potential energy curve for a metal atom leaving the surface and entering into a solvation cage composed of tetrahedral arranged water molecules. The effect of adding a NaCl ion pair to the system with the halide ion above the dissolving atom was also explored.
ISSN: 0256307X
DOI: 10.1088/0256-307X/19/3/331

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