title: Design of effective zeolite catalysts for the complete hydrogenation of CO2.
abstract: Ab initio molecular orbital calculations have been applied to the study of the three-stage zeolite-catalyzed hydrogenation of CO2 to methanol. The results present strong evidence that appropriate chemical modifications to ZSM-5 can lead to significantly lower energy barriers for the three component reactions, that is, hydrogenation of CO2, HCO2H, and CH2O. Zeolites incorporating either Na+ or Ge are more effective catalysts than conventional acidic zeolites for the hydrogenation of CO2 to give HCO2H, but amine-based zeolites do not lead to significantly lower barriers for any of the three hydrogenation reactions. However, we predict that when all three features, namely, Na+, N, and Ge, are incorporated in the zeolite, there is a dramatic improvement in catalytic activity for all three reactions.
authors.affiliation: School of Chemistry, University of Sydney, Sydney, NSW 2006, Australia. chan_b@chem.usyd.edu.au
authors.forename: Bun
authors.initials: B
authors.lastname: Chan
authors.forename: Leo
authors.initials: L
authors.lastname: Radom