Computational study of bulk and surface properties on ruthenium oxide (RuO2)
Metal oxides are widely used in lithium-air batteries to improve the formation of stable discharge products and improve lifespan and electrochemical performance. Despite the intense studies on metal oxides catalysts, ruthenium oxide attracted the most attention since it doesn’t only catalyse the red...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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EDP Sciences
2022-01-01
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| Series: | MATEC Web of Conferences |
| Online Access: | https://www.matec-conferences.org/articles/matecconf/pdf/2022/17/matecconf_rapdasa2022_02003.pdf |
| _version_ | 1811301434342244352 |
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| author | Hiine Mmeshi J. Ramogayana Brian Ngoepe Phuti E. Maenetja Khomotso P. |
| author_facet | Hiine Mmeshi J. Ramogayana Brian Ngoepe Phuti E. Maenetja Khomotso P. |
| author_sort | Hiine Mmeshi J. |
| collection | DOAJ |
| description | Metal oxides are widely used in lithium-air batteries to improve the formation of stable discharge products and improve lifespan and electrochemical performance. Despite the intense studies on metal oxides catalysts, ruthenium oxide attracted the most attention since it doesn’t only catalyse the redox processes but reduces the over-potential and stabilizes the Li cyclability. Hence, in this work we discuss the bulk and low Miler index surfaces of RuO2 using the first principle density functional theory calculations. It was found that the lattice parameters are in good agreement with the reported results, with less than 1.4% difference. Furthermore, RuO2 was also found to be mechanically stable with all positive independent elastic constants (Cij) obeying the mechanical stability criteria and a positive tetragonal shear modulus (C’> 0). The bulk to shear ratio indicates that the structure is ductile. The density of states shows a slight pseudo gap for RuO2 at the Fermi energy, which suggests that the structure is stable. Finally, low Miller index surfaces (i.e. (110), (010), (001), (111), and (101)) were modelled using METADISE code, and the most stable facet was in agreement with the reported literature. |
| first_indexed | 2024-04-13T07:08:46Z |
| format | Article |
| id | doaj.art-21ddac9c2639443ca7edec80288006e3 |
| institution | Directory Open Access Journal |
| issn | 2261-236X |
| language | English |
| last_indexed | 2024-04-13T07:08:46Z |
| publishDate | 2022-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | MATEC Web of Conferences |
| spelling | doaj.art-21ddac9c2639443ca7edec80288006e32022-12-22T02:56:56ZengEDP SciencesMATEC Web of Conferences2261-236X2022-01-013700200310.1051/matecconf/202237002003matecconf_rapdasa2022_02003Computational study of bulk and surface properties on ruthenium oxide (RuO2)Hiine Mmeshi J.0Ramogayana Brian1Ngoepe Phuti E.2Maenetja Khomotso P.3Materials Modelling Centre, School of Physical and Mineral Sciences, University of LimpopoMaterials Modelling Centre, School of Physical and Mineral Sciences, University of LimpopoMaterials Modelling Centre, School of Physical and Mineral Sciences, University of LimpopoMaterials Modelling Centre, School of Physical and Mineral Sciences, University of LimpopoMetal oxides are widely used in lithium-air batteries to improve the formation of stable discharge products and improve lifespan and electrochemical performance. Despite the intense studies on metal oxides catalysts, ruthenium oxide attracted the most attention since it doesn’t only catalyse the redox processes but reduces the over-potential and stabilizes the Li cyclability. Hence, in this work we discuss the bulk and low Miler index surfaces of RuO2 using the first principle density functional theory calculations. It was found that the lattice parameters are in good agreement with the reported results, with less than 1.4% difference. Furthermore, RuO2 was also found to be mechanically stable with all positive independent elastic constants (Cij) obeying the mechanical stability criteria and a positive tetragonal shear modulus (C’> 0). The bulk to shear ratio indicates that the structure is ductile. The density of states shows a slight pseudo gap for RuO2 at the Fermi energy, which suggests that the structure is stable. Finally, low Miller index surfaces (i.e. (110), (010), (001), (111), and (101)) were modelled using METADISE code, and the most stable facet was in agreement with the reported literature.https://www.matec-conferences.org/articles/matecconf/pdf/2022/17/matecconf_rapdasa2022_02003.pdf |
| spellingShingle | Hiine Mmeshi J. Ramogayana Brian Ngoepe Phuti E. Maenetja Khomotso P. Computational study of bulk and surface properties on ruthenium oxide (RuO2) MATEC Web of Conferences |
| title | Computational study of bulk and surface properties on ruthenium oxide (RuO2) |
| title_full | Computational study of bulk and surface properties on ruthenium oxide (RuO2) |
| title_fullStr | Computational study of bulk and surface properties on ruthenium oxide (RuO2) |
| title_full_unstemmed | Computational study of bulk and surface properties on ruthenium oxide (RuO2) |
| title_short | Computational study of bulk and surface properties on ruthenium oxide (RuO2) |
| title_sort | computational study of bulk and surface properties on ruthenium oxide ruo2 |
| url | https://www.matec-conferences.org/articles/matecconf/pdf/2022/17/matecconf_rapdasa2022_02003.pdf |
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