Understanding Methane Adsorption in Porous Aromatic Frameworks: An FTIR, Raman, and Theoretical Combined Study
| Autor: | Alberto Fraccarollo, Lorenzo Canti, Mina Errahali, Maurizio Cossi, Lorenzo Tei, Giorgio Gatti, Leonardo Marchese |
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| Rok vydání: | 2014 |
| Předmět: |
chemistry.chemical_classification
Inorganic chemistry Polymer Methane Surfaces Coatings and Films Electronic Optical and Magnetic Materials chemistry.chemical_compound symbols.namesake General Energy Adsorption chemistry Polymerization symbols Physical chemistry Molecule Physical and Theoretical Chemistry Fourier transform infrared spectroscopy Raman spectroscopy Basis set |
| Zdroj: | The Journal of Physical Chemistry C. 118:10053-10060 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | We present a vibrational study of PAF-302, belonging to the class of porous aromatic frameworks (PAFs), recently synthesized and applied in several applications involving gas adsorption. The precursor, tetrakis(4-bromophenyl) methane (TBPM), and the polymer were studied with FTIR and Raman spectroscopies to investigate the structure of PAF-302, whereas the system after methane adsorption was studied by FTIR, also varying the CH4 loading, to get some hints on the strength of the interactions with adsorbed methane. Theoretical calculations of the harmonic frequencies of TBPM, methane, and methane/aromatic model systems were performed at high theory level (MP2 with extended basis set) to support the assignment of vibrational bands and to estimate the interactions causing the observed frequency shifts upon methane adsorption. The analysis shows that the polymerization process is essentially complete and that the adsorbed CH4 molecules interact with two phenyl rings, though stronger interactions can be envisag... |
| Databáze: | OpenAIRE |
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