Computational Study of Low-energy CO2 Adsorption in Metal-organic Frameworks

Abstract

This project was undertaken with the broad aims of studying metal-organic frameworks (MOFs) for low-energy CCS technologies through molecular modeling. In order to achieve these aims, CO2 adsorption and release mechanisms in light-responsive MOFs and high-performance MOFs were investigated for their applications in novel trigger release application and traditional carbon capture applications respectively in CCS technologies. The research captured the experimentally observed CO2 adsorption alteration and CO2 trigger release phenomena in light-responsive MOFs and explained the underlying mechanisms of these phenomena at a molecular level. Besides, the research presented origins of high CO2 adsorption in high-performance MOFs and showed the approaches to further improve the performance via functional groups substitutions. The research presented in the thesis provided fundamental theoretical support of CO2 adsorption and release in the metal-organic frameworks for the low-energy CCS technologies.