| dc.contributor.author | Mastrikov, Yuri A. | |
| dc.contributor.author | Merkle, Rotraut | |
| dc.contributor.author | Kotomin, Eugene A. | |
| dc.contributor.author | Kuklja, Maija M. | |
| dc.contributor.author | Maier, Joachim | |
| dc.date.accessioned | 2020-08-26T10:41:34Z | |
| dc.date.available | 2020-08-26T10:41:34Z | |
| dc.date.issued | 2018 | |
| dc.identifier.issn | 2050-7488 | |
| dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52478 | |
| dc.description | This research was partly funded by the Latvian project IMIS2 with the computer resources provided by the High Performance Computing Centre Stuttgart (HLRS) (Project DEFTD 12939). The authors thank D. Gryaznov for fruitful discussions and M. Sokolov for technical assistance. MMK is grateful to the Office of the Director of National Science Foundation for support under the Independent Research and Development program. The ndings, conclusions, and recommendations expressed in this material are those of the authors and do not necessarily reect the views of NSF and other funding agencies. | en_US |
| dc.description.abstract | The results of first principles calculations of oxygen vacancy and oxygen adsorbate concentrations are analyzed and compared for the polar (La,Sr)O and MnO2 (001) terminations of (La,Sr)MnO3 fuel cell cathode materials. Both quantities strongly depend on the average Mn oxidation state (La/Sr ratio). In thin symmetrical slabs, the cation nonstoichiometry also plays an important role by modifying the average Mn oxidation state. The surface oxygen vacancy concentration for the (La,Sr)O termination is more than 5 orders of magnitude smaller when compared to the MnO2 termination. The vacancy and adsorbed oxygen migration energies as well as the dissociation barriers of adsorbed molecular oxygen species are determined. The encounter of adsorbed atomic oxygen and surface oxygen vacancy is identified as the rate determining step of the oxygen incorporation reaction. Since the increase of atomic and molecular oxygen adsorbate concentration is limited by the typical saturation level in the range of 20% for charged adsorbates, the overall oxygen incorporation rate is predicted to be significantly smaller for the (La,Sr)O termination. | en_US |
| dc.description.sponsorship | National Research Program IMIS2; High Performance Computing Centre Stuttgart (HLRS) (Project DEFTD 12939); 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 | Royal Society of Chemistry | 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 Materials Chemistry A;6 (25) | |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
| dc.title | Surface termination effects on the oxygen reduction reaction rate at fuel cell cathodes | en_US |
| dc.type | info:eu-repo/semantics/article | en_US |
| dc.identifier.doi | 10.1039/c8ta02058b | |
