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 l2-O atoms, suggest deprotonated l3-O atoms and the presence of sites promoting low-barrier hydrogen bonds.

Protonation States in a Cobalt-Oxide Catalyst for Water Oxidation: Fine Comparison of Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy Results

GUIDONI, Leonardo
2011-01-01

Abstract

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 l2-O atoms, suggest deprotonated l3-O atoms and the presence of sites promoting low-barrier hydrogen bonds.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11697/20087
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