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.
|Number of pages||4|
|Journal||Applied Surface Science|
|Publication status||Published - May 15 2005|
|Event||12th International Conference on Solid Films and Surfaces - Hammatsu, Japan|
Duration: Jun 21 2004 → Jun 25 2004
All Science Journal Classification (ASJC) codes
- Surfaces, Coatings and Films