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Issue 34, 2011
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Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results

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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 μ2-O atoms, suggest deprotonated μ3-O atoms and the presence of sites promoting low-barrier hydrogen bonds.

Graphical abstract: Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results

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Publication details

The article was received on 01 Jun 2011, accepted on 14 Jul 2011 and first published on 01 Aug 2011


Article type: Communication
DOI: 10.1039/C1CP21776C
Citation: Phys. Chem. Chem. Phys., 2011,13, 15437-15441
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    Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results

    G. Mattioli, M. Risch, A. Amore Bonapasta, H. Dau and L. Guidoni, Phys. Chem. Chem. Phys., 2011, 13, 15437
    DOI: 10.1039/C1CP21776C

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