Part I: C2C4 hydrocarbons separation addressed via molecular cluster models carved out from periodic MOF-74-Mg/Zn structures
| Autor: | Gemechis D. Degaga, Loredana Valenzano |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Chemical substance
Chemistry Binding energy General Physics and Astronomy Sorption 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention Metal Adsorption Magazine law visual_art visual_art.visual_art_medium Organic chemistry Physical chemistry Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Science technology and society |
| Zdroj: | Chemical Physics Letters. 660:313-319 |
| ISSN: | 0009-2614 |
| Popis: | Selective sorption of hydrocarbons by tunable sorbents such as metal-organic frameworks is the most promising alternative to traditional cryogenic distillation. Here, density functional theory is used to investigate the selective sorption of C 2 C 4 hydrocarbons by MOF-74-Mg/Zn via periodic and molecular cluster calculations. Both methods agree in showing significant differences in binding energies between olefins and paraffins at the open metal sites of the MOF. The binding energies found using molecular cluster models, however, are significantly smaller than those obtained from the periodic approach, exemplifying the importance of fully accounting for the chemical environment experienced by the adsorbed hydrocarbons. |
| Databáze: | OpenAIRE |
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