Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study

An organometallic complex of coronene (Cor) and chromium (Cr) was designed used as a catalyst in simulated process which CO2 molecule is captured, activated, then reacts with hydrogen (H2) to yield formic acid (HCOOH). The structural characteristics local aromaticity are due the similarity binding scheme bis(benzene)chromium (Cr-Bz2). Such molecular fragment, referred here “Clar’s site”, involves single atom that binds by transferring electron density through backdonation. Therefore, capture outside Cr3-Cor2 allows for carrying out hydrogenation breaking one C−O bonds, double addition hydrogen, formation HCOOH its release, regenerating structure complex. thermodynamic kinetic results this reaction analyzed, well nature orbitals relevant interactions process. This work explores new concept creation catalysts (SACs), taking advantage high around metallic center sandwich architecture, having shown it can perform catalytic reduction CO2.