Screening Porous Materials for Direct Air CO2 Capture Under Realistic Conditions

二氧化碳的直接空气捕集（DAC）有可能成为净零经济的主要减排技术。然而，这一领域的进展取决于设计具有理想工艺特性的新材料-例如，相对于空气的所有其他成分，对CO2的高选择性;高操作能力;高再生效率;可扩展和经济的制造。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往往过于简化系统，主要是通过使用二元气体混合物，而不是更复杂和更现实的多组分混合物来代表空气。以往的工作也往往只侧重于进程的一部分，而不是从整体上看待发援会。该项目是斯特拉斯克莱德大学和国家物理实验室（NPL）之间的合作伙伴关系，旨在开发一种材料筛选管道，该管道考虑实际操作条件（例如，在正确的空气成分下的多种成分的混合物，包括水，广泛的压力和温度），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DAC的各类多孔材料（活性炭、多孔二氧化硅、RF凝胶、MOF），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的关键属性，这些属性对DAC应用中的性能影响最大，并为最佳材料的大规模经济合成提出设计规则。该iCASE奖由弗莱彻教授和豪尔赫博士的REA学生奖学金补充，该奖学金专注于该项目的实验方面。因此，设想这两个博士项目之间的密切协同作用。

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.