Thermodynamic and kinetic origins of efficient water oxidation catalyzed by multicenter Ru-oxo cores
Event details
| Date | 13.07.2011 |
| Hour | 11:00 |
| Speaker | Dr. Stefano FABRIS |
| Location |
CECAM BCH 3113
|
| Category | Conferences - Seminars |
Water oxidation is one of the main bottlenecks in the conversion and storage of solar energy into chemical fuels. Natural and artificial catalysts formed by multicenter metal-oxide cores embedded in molecular complexes promote this reaction, but their working mechanisms remain largely controversial or unknown. Among these, a tetraruthenium-polyoxometalate complex is one of the most efficient artificial catalysts reported so far.
In this talk, I will discuss the origins of its efficiency as identified by density functional theory calculations. These simulations demonstrate that the catalyst is activated by the formation of a Ru-oxo moiety, which undergoes a nucleophilic attack from a water molecule. We show that the minimum overpotential displayed by these efficient molecular systems complies with general thermodynamic conditions that are also valid for heterogeneous metal-oxide surfaces. This analogy between the homogeneous and heterogeneous domains of catalysis, together with the detailed thermodynamic and kinetic insight into the reaction mechanism, allow us to propose guidelines for designing superior and cheaper catalytic metal-oxo cores for water oxidation.
Practical information
- General public
- Free
Contact
- Emilie BERNARD - CECAM