6533b821fe1ef96bd127b629

RESEARCH PRODUCT

Water interaction with perfect and fluorine-doped Co3O4 (100) surface

Yu. A. MastrikovAbdirash AkilbekovG.a. KaptagayEugene A. KotominTalgat M. Inerbaev

subject

Surface (mathematics)ChemistryDiagramDopingOxygen evolutionchemistry.chemical_elementThermodynamicsGeneral ChemistryOverpotentialCondensed Matter PhysicsPeriodic density functional theoryCondensed Matter::Materials ScienceAdsorptionComputational chemistryCondensed Matter::SuperconductivityPhysics::Atomic and Molecular ClustersFluorineCondensed Matter::Strongly Correlated ElectronsGeneral Materials SciencePhysics::Chemical Physics

description

Abstract We report the results of theoretical investigations of water adsorption on undoped and fluorine-doped Co3O4 (100) surface by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. We discuss the effect of fluorine-doping of the Co3O4 (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and F-doped surfaces.

yearjournalcountryeditionlanguage
2015-09-01Solid State Ionics
https://doi.org/10.1016/j.ssi.2015.03.012