Computational chemistry study of solid and aqueous solution interface

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

研究成果: ジャーナルへの寄稿Conference article

9 引用 (Scopus)

抜粋

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.

元の言語英語
ページ(範囲)640-643
ページ数4
ジャーナルApplied Surface Science
244
発行部数1-4
DOI
出版物ステータス出版済み - 5 15 2005
イベント12th International Conference on Solid Films and Surfaces - Hammatsu, 日本
継続期間: 6 21 20046 25 2004

    フィンガープリント

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

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