Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces.

ABSTRACT: Understanding the adsorption of isolated metal cations from water on to mineral surfaces is critical for toxic waste retention and cleanup in the environment. Heterogeneous nucleation of metal oxyhydroxides and other minerals on material surfaces is key to crystal growth and dissolution. The link connecting these two areas, namely cation dimerization and polymerization, is far less understood. In this work we apply ab initio molecular dynamics calculations to examine the coordination structure of hydroxide-bridged Cu(II) dimers, and the free energy changes associated with Cu(II) dimerization on silica surfaces. The dimer dissociation pathway involves sequential breaking of two Cu²⁺-OH^- bonds, yielding three local minima in the free energy profiles associated with 0-2

SUBMITTER: Leung K 

PROVIDER: S-EPMC9814296 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature