A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters
Küçük Resim Yok
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 and LUMO energy, chemical potential, chemical hardness, electro-negativity, adsorption energy, and adsorption enthalpy values were calculated. The Mg-LTL and Ca-LTL clusters were found to have much lower chemical potentials and adsorption energies than those of the Be-LTL cluster. Additionally, the calculations indicated that the Mg-LTL and Ca-LTL clusters are softer (considering their lower chemical hardness values) and more chemically reactive than the Be-LTL cluster. The calculated hydrogen adsorption enthalpies were -14.7 and -9.4 kJ/mol for the Mg-LTL and Ca-LTL clusters, respectively, which are significantly larger than the enthalpy of liquefaction for the hydrogen molecule. These results imply that the Mg-LTL and Ca-LTL zeolite structures are promising cryoadsorbents for hydrogen storage.
Açıklama
Anahtar Kelimeler
DFT, Hydrogen adsorption, Linde type L zeolite, LTL, Alkaline earth metal
Kaynak
Journal Of Molecular Modeling
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
23
Sayı
6
