Computational Screening of Metal-Catecholate-Functionalized Metal–Organic Frameworks for Room-Temperature Hydrogen Storage

Hydrogen is a promising alternative to fossil fuels, but the storage and transport of hydrogen for practical applications remain a significant challenge, as high pressure and/or cryogenic temperature are required. Adsorption-based storage utilizing nanoporous adsorbents such as metal–organic frameworks (MOFs) can greatly reduce the storage pressure, but cryogenic or sub-ambient temperatures are required with current adsorbents, which limits the...