Akram La Kilo, Alberto Costanzo, Daniele Mazza, Muhamad Abdulkadir Martoprawiro, Bambang Prijamboedi, Ismunandar
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 functional theory (DFT), Mott-Littleton method, and molecular dynamics 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 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+ was in good agreement with those of experiment results, where the highest ionic conductivity was 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) were 0.19, 0.21, and 0.10 eV, respectively, close to experimental values. © 2020, Gadjah Mada University. All rights reserved.
Department of Chemistry, Universitas Negeri Gorontalo, Jl. Jenderal Soedirman No. 6, Gorontalo, 96128, Indonesia; Dipartimento di Scienza dei Materiali e’ Ingegneria Chimica, Politecnico di Torino, Corso Duca degli Abruzzi 24, Torino, 10129, Italy; Inorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, 40132, Indonesia
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