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

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dc.contributor.authorKaptagay, G. A.
dc.contributor.authorMastrikov, Yuri A.
dc.contributor.authorKotomin, Eugene A.
dc.contributor.authorSandibaeva, S. A.
dc.contributor.authorKopenbaeva, A. S.
dc.contributor.authorBaitasheva, G. O.
dc.contributor.authorBaikadamova, L. S.
dc.date.accessioned2020-08-26T10:45:01Z
dc.date.available2020-08-26T10:45:01Z
dc.date.issued2018
dc.description.abstractWe 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.en_US
dc.description.sponsorshipThis study was supported by grant from Ministry of Education and Science of Republic Kazakhstan №88 on 05.03.2018; 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.doi10.1088/1742-6596/1115/3/032032
dc.identifier.issn1742-6588
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/52479
dc.language.isoengen_US
dc.publisherInstitute of Physics Publishingen_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesJournal of Physics: Conference Series;1115 (3), 032032
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCES:Physicsen_US
dc.titleTheoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activityen_US
dc.typeinfo:eu-repo/semantics/conferenceObjecten_US
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