Lithium‐Doped 3D Covalent Organic Frameworks: High‐Capacity Hydrogen Storage Materials

Abstract

Quick on the uptake: A multiscale theoretical method predicts that the gravimetric adsorption capacities of H(2) in Li-doped covalent organic frameworks based on the building blocks shown (Li violet, H white, B pink, C green, O red, Si yellow) can reach nearly 7 % at T=298 K and p=100 bar, suggesting that these Li-doped materials are promising adsorbents for hydrogen storage.