COMPUTATIONAL DESIGN OF CERIA-BASED CATALYSTS FOR CARBON DIOXIDE ACTIVATION AND HYDROGENATION

摘要

Carbon dioxide (CO2) reduction to chemicals and fuels is anpromising approach to addressing concerns over decreasing suppliesnof fossil fuels and mitigating the effects of greenhouse gasnemissions on global climate change. The molecule may be activatednby dissociation to form CO, or hydrogenation of the bentnspecies. As the simplest reduction product, CO plays an importantnrole in closing the carbon cycle as a reactant in the Fischer-Tropschnprocess for producing liquid hydrocarbons. However, CO2 hydrogenationnmay also be viable, in which the molecule is first reducednto formic acid, formaldehyde, and methanol. Many technologicalnchallenges remain to be addressed before CO2 reduction may benachieved on an industrial scale; chief among these is the activationnof CO2 from its thermodynamically stable ground state.