Cardiff University: Computational studies of Cu-based Catalysts for CO2 Conversion to Methanol

Image: Bent activated CO2 molecule adsorbed on two different Cu facets

Methanol (CH3OH) is an attractive target molecule for carbon dioxide (CO2) conversion. Carbon dioxide is a greenhouse gas pollutant and contributes to global warming. With these pressures putting strain on the earth’s resources, research is needed to understand how CO2 can be removed from the atmosphere.

Additionally, carbon dioxide is an abundant source of carbon. If CO2 can be converted into feedstock materials such as methanol, it represents a clean and essentially renewable source of methanol to produce a wide range of economically valuable products. As well as being a major industrial chemical product itself, methanol is used in the production of synthetic hydrocarbons, and could also be used as a stable hydrogen source for hydrogen fuel cells.

Researchers at Cardiff University’s Catalysis Institute are undertaking investigations into catalysts for methanol synthesis. Catalysts are substances or materials that alter the rate of a chemical reaction without it being consumed as part of the catalytic cycle. The investigators will use computational studies to better understand the role of the zinc oxide (ZnO) support material in commercial Cu/ZnO/Al2O3 catalysts by comparison with unsupported copper (Cu) catalysts.

The team’s work will ultimately support the design of novel catalysts to produce methanol that could become a key substance in creating renewable energy sources.