Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 34, Pages 15437-15441Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp21776c
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Funding
- CASPUR consortium [std10-254]
- CINECA consortium [IscrB-SPLITH2O]
- European Research Council [240624]
- Berlin cluster of excellence on Unifying Concepts in Catalysis (UniCat)
- European Union (SOLAR-H2 consortium)
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Ab initio molecular dynamics simulations of a recently proposed cobalt-based catalyst for water oxidation provide insight into the properties of protons at the water/oxide interface. Calculations and X-ray absorption spectroscopy data indicate a cubane-like structure of the catalyst, support the occurrence of protonated mu(2)-O atoms, suggest deprotonated mu(3)-O atoms and the presence of sites promoting low-barrier hydrogen bonds.
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