Selective CO2 Adsorption in Ultrahydrophobic Molecular Pyrene Frameworks by Computational Design

-selective HOFs, diMeTBAP-α, was shown by CSP to be the most thermodynamically stable structure on the crystal energy landscape. This stability prediction was reflected by experiments, where an isostructural, scalable analogue of diMeTBAP-α, MeTBAP-α, retained its porosity and crystallinity after boiling in aqueous acids, which is important for carbon capture from acidic, humid flue gas.