Topological Data Analysis Combined with High-Throughput Computational Screening of Hydrophobic Metal–Organic Frameworks: Application to the Adsorptive Separation of C3 Components

The shape and topology of pores have significant impacts on the gas storage properties of nanoporous materials. Metal–organic frameworks (MOFs) are ideal materials with which to tailor to the needs of specific applications, due to properties such as their tunable structure and high specific surface area. It is, therefore, particularly important to develop descriptors that accurately identify the topological features of MOF pores. In this work, a topological data analysis method was used to develop a topological descriptor, based on the pore topology, which was combined with the Extreme Gradient Boosting (XGBoost) algorithm to predict the adsorption performance of MOFs for methane/ethane/propane. The final results show that this descriptor can accurately predict the performance of MOFs, and the introduction of the topological descriptor also significantly improves the accuracy of the model, resulting in an increase of up to 17.55% in the R2 value of the model and a decrease of up to 46.1% in the RMSE, compared to commonly used models that are based on the structural descriptor. The results of this study contribute to a deeper understanding of the relationship between the performance and structure of MOFs and provide useful guidelines and strategies for the design of high-performance separation materials.