0000000000609264

AUTHOR

A.u. Abuova

showing 2 related works from this author

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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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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