Multidisciplinary high-throughput screening of metal–organic framework for ammonia-based green hydrogen production

This study presents a comprehensive, multidisciplinary approach to high-throughput screening (HTS) of metal–organic frameworks (MOFs) for efficient ammonia-based green hydrogen production. Previous HTS methods, relying on molecular simulations, often estimate adsorption uptakes under constant conditions, leading to inadequate evaluation of MOFs for practical applications where competitive adsorption and varying operating conditions are critical. To address this limitation, we propose a multidisciplinary HTS method employing an efficient computational algorithm that minimizes the number of molecular simulations while generating isotherm models across a wide pressure range. Our algorithm strategically selects simulations for further analysis based on initial results. Using this innovative approach, we screened 12,020 MOFs. Furthermore, as the next step of the multidisciplinary approach, we performed pressure swing adsorption (PSA) process simulations to assess MOFs’ potential for purifying green hydrogen derived from decomposed ammonia, which can be produced by sustainable energy sources and transported intercontinentally. The top-performing MOFs were evaluated for stability based on literature data and MOFSimplify, a neural network model estimating thermal stability. By considering adsorption process operation and MOF stability, the proposed HTS methodology identified 10 high-performing materials, with RAVXIX ranking as the top adsorbent. This comprehensive evaluation advances the search for efficient MOFs in green hydrogen production, contributing to the development of a more sustainable hydrogen-based economy.