0000000000024474

AUTHOR

Talgat M. Inerbaev

0000-0003-2378-4082

showing 4 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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DFT modelling of oxygen adsorption on the Ag-doped LaMnO3 (001) surface

2019

This study was partly financed by the State Education Development Agency of the Republic of Latvia via the Latvian State Scholarship (A.A.) and Latvia-Ukraine Project (Grant LV-UA/2018/2 to E.K.). The work of T.I. is performed under the state assignment of IGM SB RAS. Also, this research was partly supported by the Ministry of Education and Science of the Republic of Kazakhstan in the framework of the scientific and technology Program BR05236795 ‘‘Development of Hydrogen Energy Technologies in the Republic of Kazakhstan’’. The authors thank M. Sokolov for technical assistance and valuable suggestions.

inorganic chemicalsMaterials scienceAg catalystchemistry.chemical_element02 engineering and technologySolid oxide fuel cells01 natural sciences7. Clean energyElectric chargeOxygenlaw.inventionoxygen adsorptionAdsorptionAb initio quantum chemistry methodslaw0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]Materials ChemistryRedistribution (chemistry)Electrical and Electronic EngineeringLaMnO3010302 applied physicsab initio calculationsDoping021001 nanoscience & nanotechnologyCondensed Matter PhysicsCathodeElectronic Optical and Magnetic MaterialschemistryPhysical chemistryDensity functional theory0210 nano-technologyJournal of Electronic Materials
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Oxygen evolution reaction on a N-doped Co0.5-terminated Co3O4 (001) surface

2020

The project AP05131211 “First principles investigation on catalytic properties of N-doped Co3O4.” was funded by the Ministry of Education and Science of the Republic of Kazakhstan. The work was partly supported by COST (European Cooperation in science and Technology) Action 18234 (YM and EK). The work of T. Inerbaev was performed under the state assignment of Sobolev Institute of Geology and Mineralogy Siberian Branch of the Russian Academy of Sciences. YM and EK thank Sun-to-Chem project of ERA Net.

MultidisciplinaryGeneral interestSciencecobalt oxideQLibrary science02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology7. Clean energy01 natural sciences0104 chemical sciencesoer:NATURAL SCIENCES:Physics [Research Subject Categories]OERelectrocatalystChristian ministryCobalt oxide0210 nano-technologyGeologyfirst principles calculationsProceedings of the Latvian Academy of Sciences. Section B: Natural, Exact and Applied Sciences
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First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces

2015

Abstract Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications. We present results of the ab initio calculations of Ag adsorption on the LaMnO 3 (LMO) (001) surfaces. The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO 2 - and LaO-terminations have been determined. The electron charge transfer between Ag and substrate and interatomic distances have been analyzed. The Ag atom migration along the MnO 2 surface is ~ 0.5 eV which could lead to a fast clustering of adsorbates at moderate temperatures whereas the adhesion energy of silver monol…

Materials scienceDopingInorganic chemistryOxideGeneral ChemistrySubstrate (electronics)Condensed Matter PhysicsCatalysischemistry.chemical_compoundAdsorptionchemistryAb initio quantum chemistry methodsMonolayerPhysical chemistryGeneral Materials ScienceSolid oxide fuel cellSolid State Ionics
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