Search results for "Periodic density functional theory"

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Theoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activity

2018

We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics.Using accurate DFT+U calculations, we have shown that bulk Co ions denote charges in value 0.017 - 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n = 25%, (2) structure forn = 12.5% and structure for (1) structure.

HistoryMaterials scienceNitrogen doping02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesDissociation (chemistry)0104 chemical sciencesComputer Science ApplicationsEducationPeriodic density functional theoryAdsorption13. Climate action:NATURAL SCIENCES:Physics [Research Subject Categories]Physical chemistry0210 nano-technology
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Water interaction with perfect and fluorine-doped Co3O4 (100) surface

2015

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.

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 PhysicsSolid State Ionics
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