Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and Simulation
BIMEVOX had the potential to play an important role in solid oxide fuel cell, especially as the electrolyte due to their high ionic conductivity. In this work, oxide ion migrations of γ-Bi2VO5.5 and BIMEVOX were simulated using density function theory (DFT), Mott-Littleton method, and molecular dyna...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Department of Chemistry, Universitas Gadjah Mada
2020-05-01
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| Series: | Indonesian Journal of Chemistry |
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| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/42635 |
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| author | Akram La Kilo Alberto Costanzo Daniele Mazza Muhamad Abdulkadir Martoprawiro Bambang Prijamboedi Ismunandar Ismunandar |
| author_facet | Akram La Kilo Alberto Costanzo Daniele Mazza Muhamad Abdulkadir Martoprawiro Bambang Prijamboedi Ismunandar Ismunandar |
| author_sort | Akram La Kilo |
| collection | DOAJ |
| description | BIMEVOX had the potential to play an important role in solid oxide fuel cell, especially as the electrolyte due to their high ionic conductivity. In this work, oxide ion migrations of γ-Bi2VO5.5 and BIMEVOX were simulated using density function theory (DFT), Mott-Littleton method, and molecular dynamic simulation. In γ-Bi2VO5.5, there were oxygen vacancies at the equatorial position in the vanadate layers. These vacancies could facilitate oxide ions migration. The Enthalpy of the oxide migration for γ-Bi2VO5.5 based on DFT calculation was 0.38 eV, which was in a good agreement with experimental results. The γ-Bi2VO5.5 can be stabilized by partial substitution of V5+ with Cu2+, Ga3+, and Ta5+. Defect simulation results using the Mott-Littleton method showed that the total maximum energies of region II were achieved at concentrations of 10, 10, and 20%, respectively for Cu2+, Ga3+, and Ta5+. The calculated concentration of Cu2+, Ga3+, and Ta5+ were in a good agreement with those of experiment results, where the highest ionic conductivity obtained. The results of the molecular dynamics simulation showed that the activation energies of oxide ion migration in γ-Bi2VO5.5 and BIMEVOX (ME = Cu and Ta) respectively were 0.19, 0.21, and 0.10 eV, close to experimental values. |
| first_indexed | 2024-12-17T12:43:49Z |
| format | Article |
| id | doaj.art-bf829aca5f714c9c925e3708b2711daf |
| institution | Directory Open Access Journal |
| issn | 1411-9420 2460-1578 |
| language | English |
| last_indexed | 2024-12-17T12:43:49Z |
| publishDate | 2020-05-01 |
| publisher | Department of Chemistry, Universitas Gadjah Mada |
| record_format | Article |
| series | Indonesian Journal of Chemistry |
| spelling | doaj.art-bf829aca5f714c9c925e3708b2711daf2022-12-21T21:47:50ZengDepartment of Chemistry, Universitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782020-05-0120351051910.22146/ijc.4263525596Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and SimulationAkram La Kilo0Alberto Costanzo1Daniele Mazza2Muhamad Abdulkadir Martoprawiro3Bambang Prijamboedi4Ismunandar Ismunandar5Department of Chemistry, Universitas Negeri Gorontalo, Jl. Jenderal Soedirman No. 6 Gorontalo 96126, IndonesiaDipartimento di Scienza dei Materiali e’ Ingegneria Chimica, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, ItalyDipartimento di Scienza dei Materiali e’ Ingegneria Chimica, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, ItalyInorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung 40132, IndonesiaInorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung 40132, IndonesiaInorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung 40132, IndonesiaBIMEVOX had the potential to play an important role in solid oxide fuel cell, especially as the electrolyte due to their high ionic conductivity. In this work, oxide ion migrations of γ-Bi2VO5.5 and BIMEVOX were simulated using density function theory (DFT), Mott-Littleton method, and molecular dynamic simulation. In γ-Bi2VO5.5, there were oxygen vacancies at the equatorial position in the vanadate layers. These vacancies could facilitate oxide ions migration. The Enthalpy of the oxide migration for γ-Bi2VO5.5 based on DFT calculation was 0.38 eV, which was in a good agreement with experimental results. The γ-Bi2VO5.5 can be stabilized by partial substitution of V5+ with Cu2+, Ga3+, and Ta5+. Defect simulation results using the Mott-Littleton method showed that the total maximum energies of region II were achieved at concentrations of 10, 10, and 20%, respectively for Cu2+, Ga3+, and Ta5+. The calculated concentration of Cu2+, Ga3+, and Ta5+ were in a good agreement with those of experiment results, where the highest ionic conductivity obtained. The results of the molecular dynamics simulation showed that the activation energies of oxide ion migration in γ-Bi2VO5.5 and BIMEVOX (ME = Cu and Ta) respectively were 0.19, 0.21, and 0.10 eV, close to experimental values.https://jurnal.ugm.ac.id/ijc/article/view/42635simulationvacancy defectγ-bi2vo5.5 and bimevoxionic migration |
| spellingShingle | Akram La Kilo Alberto Costanzo Daniele Mazza Muhamad Abdulkadir Martoprawiro Bambang Prijamboedi Ismunandar Ismunandar Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and Simulation Indonesian Journal of Chemistry simulation vacancy defect γ-bi2vo5.5 and bimevox ionic migration |
| title | Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and Simulation |
| title_full | Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and Simulation |
| title_fullStr | Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and Simulation |
| title_full_unstemmed | Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and Simulation |
| title_short | Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and Simulation |
| title_sort | highest ionic conductivity of bimevox me 10 cu 10 ga 20 ta computational modeling and simulation |
| topic | simulation vacancy defect γ-bi2vo5.5 and bimevox ionic migration |
| url | https://jurnal.ugm.ac.id/ijc/article/view/42635 |
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