Computational chemistry study of solid and aqueous solution interface

Ugur Mart, Changho Jung, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalConference article

9 Citations (Scopus)

Abstract

Ionic properties at the solid-aqueous solution interface are investigated to monitor their effects on the hydration behavior and adsorption mechanisms on a MgO(001) surface by means of computational chemistry methods using density functional theory and molecular dynamics calculations. Especially, the dynamic behavior and dissociative adsorption of water molecules on the MgO(001) surface in the aqueous solution were successfully simulated. The results revealed that the ionic properties, such as electronegativity and ionic sizes, play an important role on their hydration behavior and interaction with oxide surfaces. Especially, MgO surface was found to undergo the hydroxylation due to the dissociated H + and OH - ions.

Original languageEnglish
Pages (from-to)640-643
Number of pages4
JournalApplied Surface Science
Volume244
Issue number1-4
DOIs
Publication statusPublished - 2005 May 15
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: 2004 Jun 212004 Jun 25

Keywords

  • Density functional theory
  • Hydration
  • Molecular dynamics
  • Monovalent metal ion
  • Oxides
  • Solid-aqueous solution interface

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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