Catalysis by defect oxides for methanol synthesis from carbon dioxide

Catalysis by defect oxides for methanol synthesis from carbon dioxide
1st supervisor and 1st promotor: Prof. Emiel Hensen
2nd supervisor and co-promotor: Assistant Prof. Ivo Filot
Affiliation: Eindhoven University of Technology
Research theme: Storing electricity from renewable sources in chemical bonds

Hydrogenation of CO₂ is expected to become a key technology for the storage of excess electricity available in the form of electrolytic H₂. Storing electrical energy in the chemical bonds of a liquid energy carrier such as methanol has many advantages with respect to compatibility with the current energy and chemicals infrastructure. Large-scale reduction of CO₂ with H₂ remains a technological challenge because the current generation of catalysts are not stable enough.

In this computational project, we will investigate by computational modeling the structure and mechanism of small metal oxide particles on a support that contain defects involved in efficient catalysis. Specifically, this project aims to use novel computational algorithms that allow us to predict the structure of nanosized metal oxide layers, to recognize common patterns in these structures and predict how they will perform in CO₂ hydrogenation. With these tools, we will be able to guide the design and synthesis of better catalysts for storage of renewable energy.

Key words:

• Renewable energy storage
• CO₂ hydrogenation
• Reducible oxide overlayers
• Computational chemistry
• Mechanism