CO 2 capture and a route to transform it in formic acid: a theoretical approach

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 CO 2 and H 2 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. Graphical abstract Reaction profile of CO 2 and H 2 process to yield formic acid.