title: First-principles-guided design of ionic liquids for CO2 capture.
abstract: The identification of sorbents that combine selectively and reversibly with CO(2) is essential for efficient and economical abatement of ever-increasing CO(2) emissions. Room temperature ionic liquids (ILs) are a promising class of potential absorbents, especially when modified to chemically combine with CO(2). In this perspective we describe the evolution of IL-based CO(2) 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 CO(2) capture efficiencies tailorable to a wide range of separation conditions and avoid the viscosity problems that plagued the earliest amine-functionalized, CO(2)-reactive ILs. Further progress is needed to develop ILs able to meet all the requirements of a CO(2) separation system, and simulations will play a central role in those developments.
authors.affiliation: Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an, 710054, China.
authors.forename: Chao
authors.initials: C
authors.lastname: Wu
authors.forename: Thomas P
authors.initials: TP
authors.lastname: Senftle
authors.forename: William F
authors.initials: WF
authors.lastname: Schneider