Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and Simulation

Akram La Kilo; Alberto Costanzo; Daniele Mazza; Muhamad Abdulkadir Martoprawiro; Bambang Prijamboedi; Ismunandar Ismunandar

doi:10.22146/ijc.42635

Highest Ionic Conductivity of BIMEVOX (ME = 10% Cu, 10% Ga, 20% Ta): Computational Modeling and Simulation

https://doi.org/10.22146/ijc.42635

Akram La Kilo^(1*), Alberto Costanzo⁽²⁾, Daniele Mazza⁽³⁾, Muhamad Abdulkadir Martoprawiro⁽⁴⁾, Bambang Prijamboedi⁽⁵⁾, Ismunandar Ismunandar⁽⁶⁾

(1) Department of Chemistry, Universitas Negeri Gorontalo, Jl. Jenderal Soedirman No. 6 Gorontalo 96126, Indonesia
(2) Dipartimento di Scienza dei Materiali e’ Ingegneria Chimica, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy
(3) Dipartimento di Scienza dei Materiali e’ Ingegneria Chimica, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy
(4) Inorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung 40132, Indonesia
(5) Inorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung 40132, Indonesia
(6) Inorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung 40132, Indonesia
(*) Corresponding Author

Abstract

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-Bi₂VO_5.5 and BIMEVOX were simulated using density function theory (DFT), Mott-Littleton method, and molecular dynamic simulation. In γ-Bi₂VO_5.5, 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-Bi₂VO_5.5 based on DFT calculation was 0.38 eV, which was in a good agreement with experimental results. The γ-Bi₂VO_5.5 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-Bi₂VO_5.5 and BIMEVOX (ME = Cu and Ta) respectively were 0.19, 0.21, and 0.10 eV, close to experimental values.

Keywords

simulation; vacancy defect; γ-Bi2VO5.5 and BIMEVOX; ionic migration

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DOI: https://doi.org/10.22146/ijc.42635