Kim, Wan-Tae Lee, Weon-Gyu An, Hong-Eun Furukawa, Hiroyasu Jeong, Wooseok Kim, Sung-Chul Long, Jeffrey R. Jeong, Sohee Lee, Jung-Hoon 2025-04-25T06:31:49Z 2025-04-25T06:31:49Z 2025-04-25 2025-03 1385-8947 https://pubs.kist.re.kr/handle/201004/152317 Various theoretical approaches, including big data and high-throughput screening techniques, have been explored in developing new materials due to their significant potential time-saving advantages. However, it remains a significant challenge to experimentally realize new materials that are predicted. In this study, we propose a novel materials design strategy that utilizes machine-learning (ML) techniques to predict new porous materials that show promise for hydrogen storage and are likely to be feasible to synthesize. By leveraging ML techniques and metal-organic framework (MOF) databases, we are able to predict the synthesizability of MOF structures. This is evidenced by the successful synthesis of a new vanadium-based MOF that exhibits excellent performance for cryogenic H2 storage. Notably, the total gravimetric and volumetric H2 uptakes are as high as 9.0 wt% and 50.0 g/L at 77 K and 150 bar. This ML-assisted materials design offers an efficient and promising approach for developing hydrogen storage materials. English Elsevier BV Machine learning-assisted design of metal-organic frameworks for hydrogen storage: A high-throughput screening and experimental approach Article 10.1016/j.cej.2025.160766 1 Chemical Engineering Journal, v.507 Chemical Engineering Journal 507 Y scie scopus 001431942100001 2-s2.0-85218132848 Engineering, Environmental Engineering, Chemical Engineering Article INITIO MOLECULAR-DYNAMICS COMPUTATION-READY CARBON TEMPERATURE ADSORBENTS TRANSITION ADSORPTION CAPACITY SORPTION MOFS Metal-organic frameworks Hydrogen storage Synthesizability High-throughput screening