Aprotic Heterocyclic Anion-Based Dual-Functionalized Ionic Liquid Solutions for Efficient CO2 Uptake: Quantum Chemistry Calculation and Experimental Research
| Autor: | Guohua Jing, Bihong Lv, Zuoming Zhou, Xiaomin Wu, Junhai Wu |
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| Rok vydání: | 2019 |
| Předmět: |
Reaction mechanism
Renewable Energy Sustainability and the Environment General Chemical Engineering 02 engineering and technology General Chemistry Carbon-13 NMR 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Quantum chemistry Medicinal chemistry Experimental research 0104 chemical sciences Ion chemistry.chemical_compound chemistry Diethylenetriamine Ionic liquid Environmental Chemistry 0210 nano-technology High absorption |
| Zdroj: | ACS Sustainable Chemistry & Engineering. 7:7312-7323 |
| ISSN: | 2168-0485 |
| Popis: | A series of novel dual-functionalized ionic liquids (FILs) with the combinations of diethylenetriamine cation ([DETAH]+) and aprotic heterocyclic anion (AHA) are explored for efficient and reversible CO2 capture, which was distinguished from the traditional strategy by increasing the amino group number of ionic liquids. The structural features and the interactions between ions and CO2 were performed under the DFT method, at the B3LYP/6-311++G** level. The CO2 absorption loadings of [DETAH][Im], [DETAH][Py], and [DETAH][Tz] were 11.91, 11.36, and 10.10 mol CO2/ kg IL, respectively. After the fifth cycle, their regeneration efficiencies still kept above 90%. Based on the calculation and 13C NMR results, the reaction mechanisms of CO2 capture into [DETAH][AHA] solutions were clarified. The amino groups of [DETAH]+ reacted with CO2 to produce [DETAH]+-carbamates, which guaranteed the high absorption rate. Meanwhile, [AHA]− could also equimolecularly react with CO2 to form carbamate, which subsequently hydroly... |
| Databáze: | OpenAIRE |
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