Covalent Organic Frameworks as Exceptional .
We report the H2 uptake properties of six covalent organic frameworks (COFs) from firstprinciplesbased grand canonical MonteCarlo simulations. The predicted H2 adsorption isotherm is in excellent agreement with the only available experimental result ( vs wt % at 50 bar and 77 K for COF5), also reported here, validating the predictions. We predict that COF105 and COF108 lead to a ...