Computational chemistry study of solid and aqueous solution interface

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

    Research output: Contribution to journalConference articlepeer-review

    9 Citations (Scopus)


    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
    Issue number1-4
    Publication statusPublished - May 15 2005
    Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
    Duration: Jun 21 2004Jun 25 2004

    All Science Journal Classification (ASJC) codes

    • Surfaces, Coatings and Films


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