Screening Porous Materials for Direct Air CO2 Capture Under Realistic Conditions

二氧化碳的直接空气捕获（DAC）有可能成为实现净零经济的主要减排技术。然而，该领域的进展取决于设计具有理想工艺特性的新材料-例如，对二氧化碳的高选择性优于所有其他空气成分；运行能力高；再生效率高；可扩展和经济制造。尽管进行了广泛的研究，但这种材料尚未被发现。这是因为先前的研究倾向于过度简化系统，主要是通过使用二元气体混合物而不是更复杂和现实的多组分混合物来代表空气。以前的工作也倾向于只关注过程的一部分，而不是DAC的整体观点。该项目是斯特拉斯克莱德大学和国家物理实验室（NPL）之间的合作项目，旨在开发一种考虑实际操作条件的材料筛选管道（例如，多种成分在正确的空气成分下的混合物，包括水、各种压力和温度），并涵盖所有阶段（材料合成、筛选、实验室测试和工艺设计）。分子模拟将用于筛选各种类型的多孔材料（活性炭，多孔硅，RF凝胶，mof）用于DAC，并根据NPL和Strathclyde在现实条件下获得的实验数据进行验证。这将使我们能够确定每种材料在DAC应用中对其性能影响最大的关键特性，并为大规模经济合成最佳材料提出设计规则。除了iCASE奖之外，还为Fletcher教授和Jorge博士提供了相应的REA奖学金，重点关注该项目的实验方面。因此，这两个博士项目之间的密切协同作用是可以设想的。

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.