An easy way to identify high performing covalent organic frameworks for hydrogen storage

Abstract

The complexity of secondary building units (SBUs), an indicator that can not only be calculated but also visually estimated, is proposed as a highly indicative predictor of hydrogen storage performance. With optimal pore sizes and void fractions, selecting COFs consisting of simple SBUs greatly improves the probability of top-performing COFs towards the ultimate DOE hydrogen storage target, as an easy principle for experimentalists to select hydrogen adsorbents.