0000000000024473

AUTHOR

G.a. Kaptagay

showing 3 related works from this author

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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First-Principles Modelling of N-Doped Co3O4

2018

The project Nr. AP05131211 “First Principles Investigation on Catalytic Properties of N-doped Co3O4” is supported by the Ministry of Education and Science of the Republic of Kazakhstan within the framework of the grant funding for scientific and (or) scientific and technical research for 2018-2020. The authors thank T. Inerbaev and A. Popov for fruitful discussions and valuable suggestions. Yu.M. thanks M.Putnina for the technical assistance in preparation of the manuscript.

Condensed Matter::Quantum GasesMaterials sciencePhysicsQC1-999DopingGeneral EngineeringGeneral Physics and Astronomy02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesCondensed Matter::Materials ScienceCo3O4Condensed Matter::SuperconductivityoerPhysics::Atomic and Molecular Clustersco3o4:NATURAL SCIENCES:Physics [Research Subject Categories]OERPhysical chemistryelectrocatalystPhysics::Atomic Physics0210 nano-technology
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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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