Towards a Realistic Evaluation of Nanoporous Materials for Gas Sorption Applications

The urgent need for carbon capture arises from the unprecedented increase in anthropogenic emissions of greenhouse gases (the majority of which are carbon dioxide, CO2) and the threat it poses to humanity. The goal of this thesis is to expedite carbon capture research and offer cost-effective solutions using adsorption-based technologies. The intended approach involves employing computational techniques to screen material databases in order to evaluate the performance of Metal Organic Frameworks (MOFs) in capturing point source CO2. This will help develop a better understanding on the relation between material performance and each of material properties, process configuration and condition, techno-economics and life-cycle assessment. The selected technology proves to be highly competitive, with numerous materials outperforming the MEA process for carbon capture. These findings highlight the importance of the approach in identifying promising materials for further development and focusing research towards attainable goals.