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

06 October 2022 07:32:04 Dibaca : 145

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 gamma-Bi2VO5.5 and BIMEVOX were simulated using density function theory (DFT), Mott-Littleton method, and molecular dynamic simulation. In gamma-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 gamma-Bi2VO5.5 based on DFT calculation was 0.38 eV, which was in a good agreement with experimental results. The gamma-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 gamma-Bi2VO5.5 and BIMEVOX (ME = Cu and Ta) respectively were 0.19, 0.21, and 0.10 eV, close to experimental values.

Keywords: simulation; vacancy defect; gamma-Bi2VO5.5 and BIMEVOX; ionic migration

Fulltext: https://journal.ugm.ac.id/ijc/article/view/42635/25009

 

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Description Course of Inorganic Chemistry I

29 March 2022 20:58:07 Dibaca : 273
Course unit title : Inorganic Chemistry I (Inorganic Structure and Reactivity)
 Course unit code :  DAJ61023
 Type of course unit :  Compulsory
 Level of course unit :  First cycle Bachelor
 Year of study when the course unitis delivered :  1st year
 Semester/trimester when the course unitis delivered :  2nd semester
Number of ECTS credits allocated :  3 SKS/ 4.8 ECTS
Name of lecturer(s) :   Dr. Akram La Kilo, S.Pd., M.Si.
Learning outcomes of the course unit :
  • Explain the electronic structure of the atom and the periodic properties of the elements
  • Explain and analyze the structure of stable compounds, and explain the intermolecular forces
  • Explain the meaning of metallic bonds and provide examples of quantitative metal bonding models
  • Explain the metal bonding model based on the molecular orbital theory (band theory)
  • Explain the properties of metals and reveal the reasons for each of these properties
  • Explain and predict metal structures, and illustrate using VESTA
  • Explain and give examples of alloys
  • Analyze the possibility of not forming an alloy
  • Synthesize and evaluate the use of alloys in the medical world based on the synthesis results published in international articles
  • Explain ionic bonding, model and size of ions, hydrate salt, polarization and covalence, and describe and predict the crystal structure of ions
  • Explain the thermodynamics of the formation of ionic and covalent compounds and the process of dissolving ionic compounds
  • Constructing the Born-Haber cycle for the formation of ionic compounds
  • Explain Bronsted Lowry, Lewis acid-base dissolution and acid-base systems, acid-base oxide reactions, and be able to analyze the application of Pearson's hard and soft acids and bases
  • Explain oxidation and reduction and electrode potential as a function of thermodynamics
  • Predict species and types in oxidation reactions using Latimer, Frost, and Pourbaix diagrams
 Mode of delivery :  Face to face
Prerequisites and co-requisites :  There is no prerequisite or co-requisite for this course.
Course content :
  1. Electronic Structure
  2. Properties of the Periodic Table of Elements
  3. Covalent Bonding
  4. Metal Bonding
  5. Ionic Bonding
  6. Inorganic Thermodynamics
  7. Solvent Systems and Acid Base Behavior
  8. Oxidation and Reduction
Recommended or required Reading and other learning resources/tools :
  • La Kilo, A. (2018). Kimia Anorganik: Struktur dan Kereaktifan. Gorontalo: UNGPress.
  • Housecroft C.E., and  Sharpe A.G, 2012. Inorganic Chemistry, Pearson Education Limited, England 
  • Geoff Rayner-Canham, Descriptive Inorganic Chemistry, 2-nd ed., W.H. Freeman and Company, New York, 2000
  • Miessler, D. L. and Tarr, D. A., 2004, Inorganic Chemistry, 3rd ed., Prentice Hall International, USA
  • Atkins, P., Overton, T., Rourke, J., Shriver, D. F., Weller, M., and Amstrong, F., 2009, Shriver and Atkins’ Inorganic Chemistry, 5th ed., Oxford University
Planned learning activities and teaching methods  :  Lecture and blended-learning consist of discussions, case studies
 Language of instruction  :  Indonesia-English
Assessment methods and criteria  :
  • Participation : 10%
  • Task: 20%
  • Midterm exam: 30%
  • Final exam: 40%
     
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