(363a) Understanding the Activity and Selectivity of Methanol Production from CO2

The use of methanol as a fuel and chemical feedstock could become very important in the development of a more sustainable society. Importantly, formation of methanol directly from CO2 and H2 is an extremely desirable route. Today, methanol is produced in large facilities from CO, CO2 and H2 in a high pressure (50-100 bar) process using a Cu/ZnO/Al2O3 catalyst. Using a combined density functional theory and descriptor based microkinetic model approach, in the present work, we predict production rate volcanos for methanol formation on metal (111) and (211) surfaces. The volcano plots can be used to rationalize and predict activity and selectivity trends for transition metal catalysts.