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Adsorption
Erschienen in: Adsorption 2/2016

01.02.2016

Adsorption of hydrogen and methane on intrinsic and alkali metal cations-doped Zn2(NDC)2(diPyTz) metal–organic framework using GCMC simulations

verfasst von: Saeid Yeganegi, Vahid Sokhanvaran

Erschienen in: Adsorption | Ausgabe 2/2016

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Abstract

In this study, the adsorption of hydrogen and methane on the Zn2(NDC)2(diPyTz) [(NDC = 2,6-naphthalenedicarboxylate, diPyTz = di-3,6-(4-pyridyl)-1,2,4,5-tetrazine)] metal–organic framework (MOF) and the effect of its doping with alkali metal cations (Li+, Na+, K+) were investigated using Grand Canonical Monte Carlo simulations. The results indicated that the triply catenating Zn2(NDC)2(diPyTz), possessing small pores preferentially adsorbed hydrogen. Doping of Zn2(NDC)2(diPyTz) with alkali metal cations enhanced the hydrogen adsorption on the MOF. However, this enhancement became weaker as the atomic number of metal cation increased. The simulation results showed that the hydrogen adsorption on the Li+-doped Zn2(NDC)2(diPyTz) was almost 2.35 times greater than that of the corresponding undoped MOF at low pressure and room temperature. This suggests that the doping of MOFs with alkali metal cations especially lithium is a desired strategy for hydrogen storage. Furthermore, the results revealed that the adsorption of hydrogen on the Zn2(NDC)2(diPyTz) was higher than that of methane at room temperature.
Vorheriger Artikel Net, excess and absolute adsorption and adsorption of helium

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Metadaten
Titel
Adsorption of hydrogen and methane on intrinsic and alkali metal cations-doped Zn2(NDC)2(diPyTz) metal–organic framework using GCMC simulations
verfasst von
Saeid Yeganegi
Vahid Sokhanvaran
Publikationsdatum
01.02.2016
Verlag
Springer US
Erschienen in
Adsorption / Ausgabe 2/2016
Print ISSN: 0929-5607
Elektronische ISSN: 1572-8757
DOI
https://doi.org/10.1007/s10450-016-9765-1

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