Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance upgrade on Thursday 4th of May 2017 from 8.00am to 9.00am (BST).

During this time our websites will be offline temporarily. If you have any questions please use the feedback button on this page. We apologise for any inconvenience this might cause and thank you for your patience.

Issue 38, 2012
Previous Article Next Article

First-principles-guided design of ionic liquids for CO2 capture

Author affiliations


The identification of sorbents that combine selectively and reversibly with CO2 is essential for efficient and economical abatement of ever-increasing CO2 emissions. Room temperature ionic liquids (ILs) are a promising class of potential absorbents, especially when modified to chemically combine with CO2. In this perspective we describe the evolution of IL-based CO2 capture chemistries over the last ten years and in particular the important role that first principles simulations have played in helping guide those developments. Current anion-functionalized ILs achieve high CO2 capture efficiencies tailorable to a wide range of separation conditions and avoid the viscosity problems that plagued the earliest amine-functionalized, CO2-reactive ILs. Further progress is needed to develop ILs able to meet all the requirements of a CO2 separation system, and simulations will play a central role in those developments.

Graphical abstract: First-principles-guided design of ionic liquids for CO2 capture

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 30 May 2012, accepted on 30 Jul 2012 and first published on 31 Jul 2012

Article type: Perspective
DOI: 10.1039/C2CP41769C
Citation: Phys. Chem. Chem. Phys., 2012,14, 13163-13170
  •   Request permissions

    First-principles-guided design of ionic liquids for CO2 capture

    C. Wu, T. P. Senftle and W. F. Schneider, Phys. Chem. Chem. Phys., 2012, 14, 13163
    DOI: 10.1039/C2CP41769C

Search articles by author