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SUMMARY:Thermodynamic and kinetic origins of efficient water oxidation cat
 alyzed by multicenter Ru-oxo cores
DTSTART:20110713T110000
DTSTAMP:20260428T101932Z
UID:761904df46d078f099b4fd5067169c45703e815d2b4b94cc3f9e368f
CATEGORIES:Conferences - Seminars
DESCRIPTION:Dr. Stefano FABRIS\nWater oxidation is one of the main bottlen
 ecks in the conversion and storage of solar energy into chemical fuels. Na
 tural and artificial catalysts formed by multicenter metal-oxide cores emb
 edded in molecular complexes promote this reaction\, but their working mec
 hanisms remain largely controversial or unknown. Among these\, a tetraruth
 enium-polyoxometalate complex is one of the most efficient artificial cata
 lysts reported so far. \nIn 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 mole
 cule. 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 th
 e homogeneous and heterogeneous domains of catalysis\, together with the d
 etailed thermodynamic and kinetic insight into the reaction mechanism\, al
 low us to propose guidelines for designing superior and cheaper catalytic 
 metal-oxo cores for water oxidation.
LOCATION:CECAM BCH 3113
STATUS:CONFIRMED
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