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Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Univ Bremen, Bremen Ctr Computat Mat Sci, POB 330440, D-28334 Bremen, Germany..
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2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 8, 4593-4607 p.Article in journal (Refereed) Published
Abstract [en]

Reducible oxides such as CeO2 are challenging to describe with standard density-functional theory (DFT) due to the mixed valence states of the cations; they often require the use of non-standard correction schemes, and/or more computationally expensive methods. This adds a new layer of complexity when it comes to the generation of Slater-Koster tables and the corresponding repulsive potentials for self-consistent density-functional based tight-binding (SCC-DFTB) calculations of such materials. In this work, we provide guidelines for how to set up a parametrization scheme for mixed valence oxides within the SCC-DFTB framework, with a focus on reproducing structural and electronic properties as well as redox reaction energies calculated using a reference DFT method. This parametrization procedure was here used to generate parameters for Ce-O systems, with Ce in its +III or +IV formal oxidation states. The generated parameter set is validated by comparison with DFT calculations for various ceria (CeO2) and reduced ceria (CeO2-x) systems of different dimensionalities ranging from 0D (nanoparticles) to 3D (bulk). As oxygen vacancy defects in ceria are of crucial importance to many technological applications, special focus is directed toward the capability of describing such defects accurately.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 121, no 8, 4593-4607 p.
National Category
Chemical Sciences Nano Technology
Identifiers
URN: urn:nbn:se:uu:diva-319538DOI: 10.1021/acs.jpcc.6b10557ISI: 000395616200054OAI: oai:DiVA.org:uu-319538DiVA: diva2:1087242
Funder
Swedish Research CouncilÅForsk (Ångpanneföreningen's Foundation for Research and Development)The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)eSSENCE - An eScience Collaboration
Available from: 2017-04-06 Created: 2017-04-06 Last updated: 2017-04-06Bibliographically approved

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Kullgren, JollaWolf, Matthew J.Hermansson, KerstiBroqvist, Peter
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