Journal article
Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO2)
Materials Research Express, Vol.5(8)
2018
Abstract
This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cleaving bulk terbium dioxide affords six distinct terminations. Bader's charge distribution analysis for the bulk and the surfaces portrays an ionic character for Tb-O bonds. In an analogy to the well-established finding pertinent to stoichiometric CeO2 surfaces, the (111):Tb surface appears to be the thermodynamically most stable configuration in the nearness of the lean-limit of the oxygen chemical potential. For the corresponding non-stoichiometric structures, we find that, the (111):O + 1VO surface is the most stable configuration across all values of accessible oxygen chemical potentials. The presence of an oxygen vacant site in this surface is expected to enable potent catalytic-assisted reactions, most notably production of hydrogen from water.
Details
- Title
- Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO2)
- Authors/Creators
- H.A. Miran (Author/Creator) - University of BaghdadM. Altarawneh (Author/Creator) - Murdoch UniversityZ.N. Jaf (Author/Creator) - University of BaghdadB.Z. Dlugogorski (Author/Creator) - Murdoch UniversityZ-T Jiang (Author/Creator) - Murdoch University
- Publication Details
- Materials Research Express, Vol.5(8)
- Publisher
- IOP Science
- Identifiers
- 991005544808707891
- Copyright
- © 2018 IOP Publishing Ltd
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.41 Catalysts
- 2.41.25 Catalytic Oxidation
- Web Of Science research areas
- Materials Science, Multidisciplinary
- ESI research areas
- Materials Science