Catalytic conversion of CO2 to ethanol: A density functional theory-based study

Increasing CO2 emissions worldwide and its negative impact on climate change have led to a notable academic and industrial interest in converting CO2 to fuels and value-added products. CO2 is a highly stable and inert molecule, and hence its conversion has significant kinetic limitations. Metal-based heterogeneous catalysts can activate CO2, and its conversion leads to various valuable products depending on the reaction condition and the type of catalyst employed. Hydrogenation of CO2 to ethanol, a crucial renewable fuel that can be combined with regular gasoline to raise the octane rating, is one of the most feasible options. There is a need to develop efficient and novel catalysts based on cheaper metals for CO2 hydrogenation to ethanol reaction. Design of a catalyst with high activity and selectivity would require a detailed understanding of the underlying reaction mechanism. The main goals of this project are to acquire a detailed mechanistic understanding of CO2 hydrogenation to ethanol and to apply this knowledge to design novel catalysts/materials for this reaction.