Data-Driven Evaluation as a Preliminary Tool to Judiciously Choose Covalent Organic Frameworks to be used as Fillers in Mixed Matrix Membranes for Hydrogen Separation

Hydrogen counts as the fuel of the future for the decarbonization of industry and the transport sector. A membrane that contains porous materials as a filler can be used for energy transformation to gain hydrogen from different gas mixtures. The variety of porous materials makes it difficult to select a specific one for hydrogen separation. Covalent Organic Frameworks (COFs) are becoming increasingly popular for gas separation processes, especially for applications at high temperatures. The properties of a COF depend on the configuration of the various building units. Especially topologies containing the assembly of a planar cross are suitable for the desired properties of large surface area in combination with low density and small pores. Data-driven evaluation is provided to select the most promising COF features and topologies from the CoRE-COF database of 1242 reported COFs based on quantification using the scoring model approach. The result of the scoring model shows that 3D COFs on average have higher potential compared to 2D COFs. Four different normalized scores describe the configuration with the highest potential. The simple quantification approach of the preferred properties enables the selection of a specific topology from 2D or 3D covalent organic frameworks and serves as an indication for further advantageous features for a selective hydrogen separation material.