Multiscale High-throughput Screening for Membrane-based Green Hydrogen Separation Process

Hydrogen purification is essential to use ammonia as a carrier of green hydrogen since the green hydrogen produced from the transported ammonia inevitably results in nitrogen as a byproduct. The membrane-based separation process has been considered an option for green hydrogen purification because of its various advantages. The selection of proper membrane materials is an important task to efficiently separate gas mixtures. Because it is difficult to compare numerous membranes through experiments, the membrane has been selected using the molecular simulation-based high-throughput screening (HTS) method. However, in the previous studies, the physical properties used to evaluate the membrane materials were not directly related to the separation process performances. To address this limitation, this study entailed the use of multiscale HTS to select the covalent organic frameworks (COFs) best performing in the membrane-based green hydrogen separation process. The proposed method combines the process and molecular simulations to evaluate the performances of COF membranes. The proposed multiscale HTS method was applied to a COF database, and the 648 COFs in the database were explored to select the COFs with the highest performance in hydrogen separation.