title: Protonation states in a cobalt-oxide catalyst for water oxidation: fine comparison of ab initio molecular dynamics and X-ray absorption spectroscopy results.
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 μ(2)-O atoms, suggest deprotonated μ(3)-O atoms and the presence of sites promoting low-barrier hydrogen bonds.
authors.affiliation: Istituto di Struttura della Materia (ISM) del Consiglio Nazionale delle Ricerche, Via Salaria Km 29.5, CP 10, 00016 Monterotondo Stazione, Italy. giuseppe.mattioli@ism.cnr.it
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Mattioli
authors.forename: Marcel
authors.initials: M
authors.lastname: Risch
authors.forename: Aldo
authors.initials: A
authors.lastname: Amore Bonapasta
authors.forename: Holger
authors.initials: H
authors.lastname: Dau
authors.forename: Leonardo
authors.initials: L
authors.lastname: Guidoni
mesh_terms: D002384:Catalysis; D003035:Cobalt / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010084:Oxidation-Reduction; D010087:Oxides / Q000737:chemistry*; D011522:Protons; D014867:Water / Q000737:chemistry*; D056928:X-Ray Absorption Spectroscopy / Q000379:methods*
chemical_list: D010087:Oxides; D011522:Protons; D014867:Water; D003035:Cobalt; C060728:cobalt oxide