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First Principles Modelling of Clean Energy Materials
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.ORCID iD: 0000-0002-3387-2919
2015 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

This licentiate thesis presents the density functional theory study on clean energy materials relevant for catalysis applications, and for solid oxide fuel cells.

In the first part of the thesis the metal supported ultrathin films, namely ScN/Mo, MgO/Mo and NaF/Mo are considered, and the Cu atom adsorption and charging on them is explored.The comparative study of these different films allows us to provide recommendations regarding the choice of materials, in order to promote adatom charging. The modulation of the adatom charge, by changing the material of the film, also paves the way for the design of novel catalysts. Moreover, the detailed investigation of the Cu/NaF/Mo caseshows a correlation between the charge redistribution upon the adsorption and the anharmonicity of the accompanying distortion. Overall, the research commands a fresh view on the adatom charging mechanism.

In the second part of the thesis the gadolinium doped ceria, used asoxide electrolyte in solid oxide fuel cells, is studied. The employment of the cluster expansion method together with the density functional theory calculations provides the description of the configurational energy spectrum of dopants and oxygen vacancies in terms of effective pair and three site interactions. The chosen method allows one to predict the energy of anarbitrary configuration. Moreover, the effect of volume change on the strength of interactions is investigated, which is relevant for the modelling ofoxide electrolytes at operating temperatures of solid oxide fuel cells,i.e. when volume expansion is notable.

Place, publisher, year, edition, pages
Stockholm, Sweden: KTH Royal Institute of Technology, 2015. , 59 p.
Keyword [en]
DFT, energy, catalysis, ionic conductors, SOFC, adatom charging, anharmonicity, configurational energy
National Category
Condensed Matter Physics Other Materials Engineering
Research subject
Materials Science and Engineering
Identifiers
URN: urn:nbn:se:kth:diva-166864ISBN: 978-91-7595-609-1 (print)OAI: oai:DiVA.org:kth-166864DiVA: diva2:813118
Presentation
2015-06-12, Sal Sefström, M131, Brinellvägen 23, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20150521

Available from: 2015-05-21 Created: 2015-05-20 Last updated: 2015-05-21Bibliographically approved
List of papers
1. Charging of Cu atom on Mo supported thin films of ScN, MgO, NaF
Open this publication in new window or tab >>Charging of Cu atom on Mo supported thin films of ScN, MgO, NaF
(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics Materials Engineering
Identifiers
urn:nbn:se:kth:diva-167124 (URN)
Note

QS 2015

Available from: 2015-05-21 Created: 2015-05-21 Last updated: 2015-05-21Bibliographically approved
2. Gadolinium doped ceria: configurational energy spectrum and volume expansion effect
Open this publication in new window or tab >>Gadolinium doped ceria: configurational energy spectrum and volume expansion effect
(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:kth:diva-167127 (URN)
Note

QS 2015

Available from: 2015-05-21 Created: 2015-05-21 Last updated: 2015-05-21Bibliographically approved

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Licentiate Thesis(5420 kB)184 downloads
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Žguns, Pjotrs

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