| dc.contributor.author | Kaptagay, G. A. | |
| dc.contributor.author | Mastrikov, Yuri A. | |
| dc.contributor.author | Kotomin, Eugene A. | |
| dc.contributor.author | Sandibaeva, S. A. | |
| dc.contributor.author | Kopenbaeva, A. S. | |
| dc.contributor.author | Baitasheva, G. O. | |
| dc.contributor.author | Baikadamova, L. S. | |
| dc.date.accessioned | 2020-08-26T10:45:01Z | |
| dc.date.available | 2020-08-26T10:45:01Z | |
| dc.date.issued | 2018 | |
| dc.identifier.issn | 1742-6588 | |
| dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52479 | |
| dc.description.abstract | 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. | en_US |
| dc.description.sponsorship | This 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 CAMART² | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | Institute of Physics Publishing | en_US |
| dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
| dc.relation.ispartofseries | Journal of Physics: Conference Series;1115 (3), 032032 | |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
| dc.title | Theoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activity | en_US |
| dc.type | info:eu-repo/semantics/conferenceObject | en_US |
| dc.identifier.doi | 10.1088/1742-6596/1115/3/032032 | |
