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Highest ionic conductivity of BIMEVOX (Me = 10% cu, 10% ga, 20% ta): Computational modeling and simulation
La Kilo A.a, Costanzo A.b, Mazza D.b, Martoprawiro M.A.c, Prijamboedi B.c, Ismunandarc
a Department of Chemistry, Universitas Negeri Gorontalo, Gorontalo, 96128, Indonesia
b Dipartimento di Scienza dei Materiali e’ Ingegneria Chimica, Politecnico di Torino, Torino, 10129, Italy
c Inorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2020, Gadjah Mada University. All rights reserved.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.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Ionic migration,Simulation,Vacancy defect,γ-Bi2VO5.5 and BIMEVOX[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.22146/ijc.42635[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]