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.File in questo prodotto:
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