New organic frameworks (COFs) employing two coronene molecules forced to adopt a parallel conformation thus forming a molecular reactor are proposed. These COFs exhibit different distances between the coronene units, thus creating diverse electronic environments. The simulation of the trapping of CO2 and H2 molecules in the reactor hollow having distinct anchor fragments yields in the two cases formic acid. The analysis of the reaction profile allowed us to propose a thermodynamically favored process. The nature of the frontier molecular orbitals in the involved processes is also discussed. Reaction profile of CO2 and H2 process to yield formic acid.
Keywords: CO2 capture and conversion; Coronene; Covalent organic frameworks; Theoretical study.
© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.