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

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.