DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations

H. Widjaja; H.A. Miran; M. Altarawneh; I. Oluwoye; H.N. Lim; N.M. Huang; Z-T Jiang; B.Z. Dlugogorski

doi:10.1016/j.matchemphys.2017.08.047

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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations

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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations

H. Widjaja, H.A. Miran, M. Altarawneh, I. Oluwoye, H.N. Lim, N.M. Huang, Z-T Jiang and B.Z. Dlugogorski

Materials Chemistry and Physics, Vol.201, pp.241-250

2017

DOI: https://doi.org/10.1016/j.matchemphys.2017.08.047

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Abstract

This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3 and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.

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Title: DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
Authors/Creators: H. Widjaja (Author/Creator)
H.A. Miran (Author/Creator)
M. Altarawneh (Author/Creator)
I. Oluwoye (Author/Creator)
H.N. Lim (Author/Creator)
N.M. Huang (Author/Creator)
Z-T Jiang (Author/Creator)
B.Z. Dlugogorski (Author/Creator)
Publication Details: Materials Chemistry and Physics, Vol.201, pp.241-250
Publisher: Elsevier Sequoia
Identifiers: 991005545521507891
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