First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface

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dc.contributor.authorAbuova, A. U.
dc.contributor.authorMastrikov, Yuri A.
dc.contributor.authorKotomin, Eugene A.
dc.contributor.authorPiskunov, Sergei
dc.contributor.authorInerbaev, T. M.
dc.contributor.authorAkilbekov, A. T.
dc.date.accessioned2020-10-02T11:19:10Z
dc.date.available2020-10-02T11:19:10Z
dc.date.issued2020
dc.descriptionThis 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.en_US
dc.description.abstractThe density functional theory (DFT) method has been used to calculate oxygen adsorption on the Ag-doped MnO2- and LaO-terminated (001) LaMnO3 surfaces. The catalytic effect of Ag doping is revealed by comparison of the adsorption energies, electron charge redistribution, and interatomic distances for the doped and undoped surfaces. Adsorption of Ag on the MnO2-terminated surface increases the adsorption energy for both atomic and molecular oxygen. This increases the oxygen surface concentrations and could improve the cathode efficiency of fuel cells. The opposite effect takes place at the LaO-terminated surface. Due to the large adsorption energies, adsorbed oxygen atoms are immobile and the oxygen reduction reaction rate is controlled by the concentration and mobility of oxygen vacancies.en_US
dc.description.sponsorshipState 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.); Ministry of Education and Science of the Republic of Kazakhstan in the framework of the scientific and technology Program BR05236795; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART²en_US
dc.identifier.doi10.1007/s11664-019-07814-2
dc.identifier.issn0361-5235
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/52637
dc.language.isoengen_US
dc.publisherSpringer Nature Switzerland AGen_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesJournal of Electronic Materials;49
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCES:Physicsen_US
dc.subjectSolid oxide fuel cellsen_US
dc.subjectLaMnO3en_US
dc.subjectoxygen adsorptionen_US
dc.subjectAg catalysten_US
dc.subjectab initio calculationsen_US
dc.titleFirst-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surfaceen_US
dc.title.alternativeDFT modelling of oxygen adsorption on the Ag-doped LaMnO3 (001) surfaceen_US
dc.typeinfo:eu-repo/semantics/articleen_US
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