Record number :
1000948
Title of article :
Computational chemistry study of solid and aqueous solution interface
Author/Authors :
Ugur Mart، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Pages :
4
From page :
640
To page :
643
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.
Keywords :
Oxides , Hydration , Monovalent metal ion , Molecular dynamics , Density functional theory , Solid–aqueous solution interface
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
Serial Year :
2005
Link To Document :
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