Computational chemistry study of solid and aqueous solution interface

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

研究成果: Conference article

9 引用 (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.

ジャーナルApplied Surface Science
出版物ステータスPublished - 2005 5 15
イベント12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
継続期間: 2004 6 212004 6 25

ASJC Scopus subject areas

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

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