Adsorption of hydrogen and methane on intrinsic and alkali metal cations-doped Zn2(NDC)2(diPyTz) metal–organic framework using GCMC simulations
| Autor: | Saeid Yeganegi, Vahid Sokhanvaran |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Hydrogen
General Chemical Engineering Inorganic chemistry Doping chemistry.chemical_element 02 engineering and technology Surfaces and Interfaces General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Alkali metal 01 natural sciences 0104 chemical sciences Metal Hydrogen storage Adsorption chemistry visual_art visual_art.visual_art_medium Organic chemistry Lithium Metal-organic framework 0210 nano-technology |
| Zdroj: | Adsorption. 22:277-285 |
| ISSN: | 1572-8757 0929-5607 |
| DOI: | 10.1007/s10450-016-9765-1 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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