Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide Capture

Ionic Liquids for Carbon Dioxide capture: Absorbent Selection

Carbon dioxide (CO2) is one of the major contributors to the greenhouse effect. The power and industrial sectors combined account for about 60% of the global CO2 emissions [1]. CO2 capture and storage (CCS), which involves the processes of capture, transport and long-term storage of carbon dioxide, is a technology aimed at reducing greenhouse gas emissions from burning fossil fuels during indus...

Triazolium-based energetic ionic liquids.

The energetic ionic liquids formed by the 1,2,4-triazolium cation family and dinitramide anion are investigated by ab initio quantum chemistry calculations, to address the following questions: How does substitution at the triazolium ring's nitrogen atoms affect its heat of formation, and its charge delocalization? What kind of ion dimer structures might exist? And, do deprotonation reactions oc...

Reaction of Sulfur Dioxide (so2) with Reversible Ionic Liquids (revils) for Carbon Dioxide (co2) Capture

Carbon dioxide capture by aminoalkyl imidazolium-based ionic liquid: a computational investigation.

Efficient technologies/processes for CO(2) capture are greatly desired, and ionic liquids are recognized as promising materials for this purpose. However, the mechanisms for selectively capturing CO(2) by ionic liquids are unclear. In this study, the interactions between CO(2) and 1-n-amino-alkyl-3-methyl-imidazolium tetrafluoroborate, an amino imidazolium ionic liquid (AIIL), in its CO(2) capt...

Mechanisms of CO2 capture in ionic liquids: a computational perspective.

We present computational studies of CO2 sorption in two different classes of ionic liquid. The addition of carbon dioxide to four superbase ionic liquids, [P3333][Benzim], [P3333][124Triz], [P3333][123Triz] and [P3333][Bentriz], was studied using the DFT approach and considering anions alone and individual ion pairs. The addition of CO2 to the anion alone clearly resulted in the formation of a ...