CO₂/CO Separation

Climate change is caused by increasing amounts of greenhouse gas emissions in the atmosphere from fossil fuel burning. A strategy to mitigate this problem is to use CO₂—a greenhouse gas—to make fuels which can be combusted for energy production, potentially leading to net CO₂-neutrality (shown in Figure 1(a)). What makes this strategy promising is that the energy required for CO₂ dissociation, albeit high in amount, can be effectively obtained from renewable energy sources.

The key challenge in this process, however, arises from the fact the CO₂ dissociation occurs with a low conversion, resulting in a mixture with significant proportions of CO₂, CO and O₂. In order to use the CO for fuel production, the CO₂ needs to be separated from this mixture. Nanoporous materials have been shown to be efficient for this separation due to which we are exploring Metal-Organic Frameworks (MOFs) for this application (shown in Figure 1(b)) as MOFs have been shown to outperform zeolites for similar applications. The aim of our project is to identify the best MOF for this application. Given the large number of MOFs that have been predicted as well as synthesized, experiments to test every single one are not feasible which prompts the need for a computational screening study.

Through this study, we expect to develop molecular-level insights into the adsorption mechanism, develop structure-property relationships for MOFs, and identify the most promising MOFs for this application. This can potentially make the separation process more efficient, facilitating the production of CO₂-neutral fuels to help in the fight against climate change.