Molecular Dynamics Simulations of Quartz (101)–Water and Corundum (001)–Water Interfaces: Effect of Surface Charge and Ions on Cation Adsorption, Water Orientation, and Surface Charge Reversal

Quartz and corundum surfaces in water are capable of adsorbing and releasing protons, a behavior attributed to the amphoteric character of their silanol and ab initio calculations are used to obtain different charge densities on crystalline (101) quartz and (001) corundum surfaces and the correspond...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of physical chemistry. C 2017-11, Vol.121 (45), p.25271-25282
Hauptverfasser:	Quezada, Gonzalo R, Rozas, Roberto E, Toledo, Pedro G
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!