A DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeolite

[Display omitted] •Mg-ERI and Ca-ERI clusters have much lower chemical potential and hardness.•Adsorption enthalpies for Mg- and Ca-ERI are importantly greater than the liquefaction enthalpy of hydrogen.•Mg-ERI and Ca-ERI clusters have much HOMO-LUMO gap indicating higher reactivity.•Ca- and Mg-ERI...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Applied surface science 2017-02, Vol.394, p.9-15
1. Verfasser:	Fellah, Mehmet Ferdi
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Beryllium Clusters DFT Earth alkaline metals Enthalpy ERI zeolite Hardness Hydrogen adsorption Hydrogen storage Surface chemistry Zeolites
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!