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A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters
Hydrogen molecule adsorption on frameworks consisting of alkaline earth metal atoms (Be, Mg, or Ca) in LTL zeolite was investigated via density functional theory. A 24T zeolite cluster model was used in this study. HOMO ...
A Density Functional Theory study of molecular hydrogen adsorption on Mg site in OFF type zeolite cluster
(Pergamon-Elsevier Science Ltd, 2020)
In this study, hydrogen molecule adsorption was investigated on additional framework of Mg atom in OFF type zeolite by way of DFT (Density Functional Theory). The adsorption enthalpy and adsorption energy, chemical potential, ...
A DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeolite
The molecular hydrogen adsorption was investigated on additional frameworks with earth alkaline metal atoms (Be, Mg and Ca) in 24T ERI zeolite cluster model by means of Density Functional Theory study. HOMO and LUMO energy ...