Metal dissolution in aqueous electrolyte Semi-empirical Hartree-Fock and ab initio MD calculations

Abstract

The semi-empirical Hartree-Fock intermediate neglect of differential overlap (INDO) method and ab initio molecular dynamics (MD) were used to model complementary aspects of the dissolution of metal in aqueous electrolyte. The INDO calculations were used to explore the potential energy surface of adsorbed water molecules and the reaction path followed by metal ions leaving the cluster. The MD calculations showed how the hydration shell formed around the metal ion as it left the surface, starting with one top site adsorbed water and ending with a five waters surrounding the ion. © 2000 Elsevier Science B.V. All rights reserved.