Role of Alkaline Earth Metal Cations in Improving the Hydrogen-Storage Capacity of Polyhydroxy Adamantane: A DFT Study

The hydrogen-storage (H-storage) capacities of different polyhydroxy adamantanes or adamantanols coordinated (dressed or doped) with alkaline earth metal cations (Mg2+ and Ca2+) have been studied using the density functional theory (DFT) method. The complex coordinated with one Mg2+ cation adsorbs a...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of physical chemistry. C 2016-09, Vol.120 (36), p.19932-19941
Hauptverfasser:	Gopalsamy, K, Subramanian, V
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!