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

作者：Mattioli Giuseppe^*; Risch Marcel; Bonapasta Aldo Amore; Dau Holger; Guidoni Leonardo

来源：Physical Chemistry Chemical Physics, 2011, 13(34): 15437-15441.

DOI：10.1039/c1cp21776c

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.

• 出版日期2011