Screening Porous Materials for Direct Air CO2 Capture Under Realistic Conditions

Direct Air Capture (DAC) of CO2 has the potential to become a major emissions mitigation technique in the run-up to a net zero economy. However, progress in this area hinges on designing new materials with ideal characteristics for the process - e.g. high selectivity towards CO2 over all other components of air; high operating capacity; high regeneration efficiency; scalable and economic manufacture. Despite extensive research, such a material has not yet been found. This is because prior research has tended to oversimplify the system, mostly by using binary gas mixtures instead of the much more complex and realistic multi-component mixtures needed to represent air. Previous work has also tended to focus on only parts of the process, as opposed to a holistic view of DAC.
This project is a partnership between the University of Strathclyde and the National Physical Laboratory (NPL), and aims to develop a materials screening pipeline that considers realistic operating conditions (e.g. mixtures of multiple components at the correct air compositions, including water, wide range of pressures and temperatures) and covers all stages (material synthesis, screening, laboratory testing and process design). Molecular simulations will be used to screen various classes of porous materials (activated carbons, porous silicas, RF gels, MOFs) for DAC, validated against experimental data obtained under realistic conditions at both NPL and Strathclyde. This will allow us to identify the key properties of each material that have the most impact on their performance in DAC applications and propose design rules for large-scale economic synthesis of the optimal materials.
This iCASE award is complemented by a matched REA studentship for Prof Fletcher and Dr Jorge, which focuses on the experimental aspects of this project. As such, a close synergy between those two PhD projects is envisaged.