Theoretical Investigation of Water Exchange on the Nanometer-Sized Polyoxocation AlOAl(OH)(HO) (Keggin-Al) in Aqueous Solution.

The article presents a study on the water exchange on Keggin-Al (K-Al) in aqueous solution by performing supermolecule density functional theory calculations. It states that that the result of the study suggest a dissociative mechanism (D) for the water exchange on K-Al. It mentions that the study o...

Descripción completa

Detalles Bibliográficos
Publicado en:	Journal of the American Chemical Society Vol. 130; no. 44; pp. 14402 - 14404
Autores principales:	Zhaosheng Qian, Hui Feng, Wenjing Yang, Shuping Bi
Formato:	Artículo
Publicado:	American Chemical Society 11/5/2008
Materias:	Minerals Density functionals Water transfer Water quality Functional analysis
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	The article presents a study on the water exchange on Keggin-Al (K-Al) in aqueous solution by performing supermolecule density functional theory calculations. It states that that the result of the study suggest a dissociative mechanism (D) for the water exchange on K-Al. It mentions that the study offers a mean for exploring the chemical behavior of mineral-water interfaces and dissolution and transformation processes of the minerals.