Investigations of 1-(4-propylamino)-3-ethyl imidazolium tetrafluoroborate ionic liquid capturing CO2
| Autor: | Lijuan Yang, Yi Zhao, Wei Sun |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Tetrafluoroborate
Chemistry Hydrogen bond Inorganic chemistry Sorption General Chemistry CO2 capture ionic liquids lcsh:Chemistry physical sorption chemistry.chemical_compound Electrostatic attraction lcsh:QD1-999 Energy absorbing Ionic liquid Imidazolium tetrafluoroborate Physical chemistry Redistribution (chemistry) charge redistribution |
| Zdroj: | Journal of the Serbian Chemical Society, Vol 78, Iss 7, Pp 959-971 (2013) |
| ISSN: | 1820-7421 0352-5139 |
| DOI: | 10.2298/jsc121018120y |
| Popis: | 1-(4-propylamino)-3-ethyl imidazolium ([Paeim]+) Tetrafluoroborate([BF4]-) Ionic liquid (IL), capturing CO2, was explored systematically at B3LYP/6-311++G** and mp2/6-311++G** level. The stable geometries of ILs and capture products were optimized, the energies of these geometries were obtained and corrected by Zero-point-vibration-energy and basis set superposition error correction. The results show that the interactions between [Paeim]+and [BF4]-are mainly displayed as hydrogen bonds, but the interaction energies exceeds -328 kJ/mol. Further analysis found that the interactions are reinforced by charge dispersion and charge redistribution of ion-pair, and that electrostatic attraction contributes much to the interaction energies. This IL system capturing CO2belongs to the class of physical sorption with 1:1 molar absorption ratio, the absorption energy is nearly -18kJ/moland thus this IL may have low energy consumption when regenerated from IL-CO2. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|