Metal-organic frameworks for CO2 capture: What are learned from molecular simulations

Abstract

CO2 capture is currently a topical issue in environmental protection and sustainable development. This chapter reviews the recent molecular simulation studies for CO2 capture in metal-organic frameworks (MOFs). Emerged as an intriguing class of nanoporous materials, MOFs have been considered versatile candidates for storage, separation, catalysis and other widespread potential applications. However, the number of MOFs synthesized to date is extremely large, experimentally testing and screening of ideal MOFs for high-performance CO2 capture is formidable and time-consuming. With ever-growing computational resources and advance in mathematical techniques, molecular simulations have become an indispensable tool for materials characterization, screening and design. At a molecular level, simulations can provide microscopic insights from the bottom-up and establish structure-function relationships. Here, representative simulation studies are summarized for CO2 capture in MOF sorbents and membranes respectively, strategies (catenation, functionalization, exposed metals, ionic frameworks and metal doping) are discussed for improving capture performance, and the effects of water on CO2 capture are also considered. The chapter is concluded with the key insights learned from simulations and the outlook for future endeavors. © 2012 Nova Science Publishers, Inc. All rights reserved.