High-throughput screening of oxygen ion conductors with BaaXbOc and SrdYeOf compositions: Crystallochemical and DFT-calculations

被引:0
作者
Kabanova, Natalia A. [1 ]
Galstyan, Marya A. [1 ]
Frolov, Eugeny I. [1 ]
机构
[1] Samara State Tech Univ, Molodogvardeyskaya Str 244, Samara 443100, Russia
基金
俄罗斯科学基金会;
关键词
Oxygen-ion conductor; Migration map; Migration energy barrier; Geometrical-topological analysis; Voronoi partition; ToposPro; Bond valence site energy; DFT calculations; ELECTRICAL-CONDUCTIVITY; CRYSTAL-STRUCTURES; PHASE-TRANSITIONS; TRANSPORT; RADII; NONSTOICHIOMETRY; BROWNMILLERITE; BA2IN2O5; SRTIO3; BAPRO3;
D O I
10.1016/j.ssi.2023.116423
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using a combined approach based on the geometrical-topological (GT) analysis of crystal structures and bond valence site energy (BVSE) calculations, a high-throughput computer screening for 5339 compounds with composition BaaXbOc and SrdYeOf was made. It was determined the 231 compounds with 1D (66 compounds), 2D (93 compounds) or 3D (72 compounds) migration maps for O(2-)ion conductivity as new potentials oxygen-ion solid electrolytes. Among 110 compounds with low energy barriers (<0.80 eV) 78 compounds have GII < 0.30. By means, quantum mechanical modeling within DFT-NEB approach for BaTi2O5 crystal structure was determined migration energy barriers for O2--diffusion and 1D migration map with energy activation 0.97 eV was established.
引用
收藏
页数:12
相关论文
共 67 条
  • [51] Preux N, 2012, WOODHEAD PUBL SER EN, P370
  • [52] Crystal structure of NaFeO2 and NaAlO2 and their correlation with ionic conductivity
    Proskurnina, N. V.
    Voronin, V. I.
    Shekhtman, G. Sh.
    Kabanova, N. A.
    [J]. IONICS, 2020, 26 (06) : 2917 - 2926
  • [53] Phase transition in the oxygen and proton conductor Ba2In2O5 in humid atmospheres below 300 degrees C
    Schober, T
    Friedrich, J
    Krug, F
    [J]. SOLID STATE IONICS, 1997, 99 (1-2) : 9 - 13
  • [54] REVISED EFFECTIVE IONIC-RADII AND SYSTEMATIC STUDIES OF INTERATOMIC DISTANCES IN HALIDES AND CHALCOGENIDES
    SHANNON, RD
    [J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1976, 32 (SEP1): : 751 - 767
  • [55] Multi-scale computation methods: Their applications in lithium-ion battery research and development
    Shi, Siqi
    Gao, Jian
    Liu, Yue
    Zhao, Yan
    Wu, Qu
    Ju, Wangwei
    Ouyang, Chuying
    Xiao, Ruijuan
    [J]. CHINESE PHYSICS B, 2016, 25 (01)
  • [56] Advances in solid oxide fuel cell technology
    Singhal, SC
    [J]. SOLID STATE IONICS, 2000, 135 (1-4) : 305 - 313
  • [57] ATOMIC RADII IN CRYSTALS
    SLATER, JC
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (10) : 3199 - &
  • [58] Takahashi T., 1973, J. Appl. Electrochem, V3, P65, DOI [10.1007/bf01119469, DOI 10.1007/BF01119469, 10.1007/BF01637269, DOI 10.1007/BF01637269]
  • [59] Tao S., 2022, A fast ceramic mixed OH-/H + ionic conductor for low temperature fuel cells, DOI [10.21203/rs.3.rs-1885173/v1, DOI 10.21203/RS.3.RS-1885173/V1]
  • [60] Oxygen Ion and Proton Transport in Alkali-Earth Doped Layered Perovskites Based on BaLa2In2O7
    Tarasova, Nataliia
    Bedarkova, Anzhelika
    Animitsa, Irina
    Belova, Ksenia
    Abakumova, Ekaterina
    Cheremisina, Polina
    Medvedev, Dmitry
    [J]. INORGANICS, 2022, 10 (10)