+Advanced Search
Home > Archive>Volume 47, Issue S1, 2018 >249-253
PDF HTML XML Export Cite reminder
Influence of Co-Nb Defects on the Conductive Performance ofSr2CoxNb2 - xO6 -δby the First Principles
Author:
Affiliation:

Collaborative Innovation Center of Advanced Nuclear Energy Technology,Institute of Nuclear and New Energy Technology,Tsinghua University,State Key Laboratory of New Ceramics and Fine Processing,Tsinghua University,Collaborative Innovation Center of Advanced Nuclear Energy Technology,Institute of Nuclear and New Energy Technology,Tsinghua University,Collaborative Innovation Center of Advanced Nuclear Energy Technology,Institute of Nuclear and New Energy Technology,Tsinghua University,

  • Article
    • | |
  • Metrics
    • |
  • Reference [14]
    • |
  • Related [20]
    • | | |
  • Comments
    Abstract:

    In this study, we chose Sr2CoxNb2-xO6-δ (SCN) as the electrode materials. Due to the similar radii size and small covalent difference between Co and Nb, cation disorder is intrinsic within this perovskite. A combination of first-principles and density-functional-theory (DFT) calculations was performed on both SCN and SCN with CoNb-NbCo antisite defects, focusing on the formation of bulk oxygen vacancies, which plays a pivotal role in oxygen ion diffusion process. It is found that the covalent states are +2, +3 and +4 for Co(most is +3, and the ratio of +4 is very small ) and +4 and +5 for Nb at their regular sites while in the antisite Co is +2 and Nb is +4. The oxygen vacancies formation energies follow the trend Co3+-O-Nb5+ >Co2+-O-Co3+ > Nb4+-O-Nb5+. The more electron delocalization between Co2+-O-Co3+ and Nb4+-O-Nb5+ is beneficial to weaken the electronic repulsion and stabilize vacancies. Therefore, we can see that higher degree of cation disorder can enhance oxygen ionic conductivity.

    Reference
    [1] Minh N Q. Journal of the American Ceramic Society[J], 1993, 76(3):563-588
    [2] Yamamoto O. Electrochimica Acta[J], 2000, 45(15):2423-2435
    [3] Ormerod R M. Chemical Society Reviews[J], 2003, 34(16):17-28
    [4] Cayan F N, Pakalapati S R, Elizalde-Blancas F, et al. Journal of Power Sources[J], 2009, 192(2):467-474
    [5] Lu Junbiao(卢俊彪), Zhang Zhongtai(张中太), Tang Zilong(唐子龙). Rare Metal Materials and Engineering(稀有金属材料与工程)[J], 2005, 34(8):1177-1180
    [6] Wachsman E D, Lee K T. Science[J], 2011, 334(6058):935-939
    [7] Singhal S C. Solid State Ionics[J], 2002, s152-153:405-410
    [8] Steele B C H. Solid State Ionics[J], 2000, 134(1-2):3-20
    [9] Hauch A, Jensen S H, Mogensen M. Solid State Electrochemistry[J], Denmark , 2005.203 -208
    [10] Jensen S H, Hauch A, Mogensen M. Solid State Electrochemistry[J], Denmark, 2005.247-252
    [11] Kim G, Wang S, Jacobson A J, et al. Journal of Materials Chemistry[J], 2007, 17(24):2500-2505
    [12] Tarancón A, Burriel M, Santiso J, et al. Journal of Materials Chemistry[J], 2010, 15(20):3799-3813
    [13] Goldschmidt V M. Naturwissenschaften[J], 1926, 14(21): 477-485
    [14] Blasse G. Journal of Inorganic Nuclear Chemistry[J], 1965, 27(5):993-1003
    Cited by
    Comments
    Comments
    分享到微博
    Submit
Get Citation

[Zhang Jian, Ai Desheng, Lin Xuping, Xu Shun, Ge Ben. Influence of Co-Nb Defects on the Conductive Performance ofSr2CoxNb2 - xO6 -δby the First Principles[J]. Rare Metal Materials and Engineering,2018,47(S1):249~253.]
DOI：[doi]

Copy
Article Metrics
  • Abstract:704
  • PDF: 1272
  • HTML: 71
  • Cited by: 0
History
  • Received:June 23,2017
  • Revised:June 23,2017
  • Adopted:January 29,2018
  • Online: October 22,2018

Total visitors：12684071

Address：96 weiyanglu, xi'an,Shaanxi, P.R.China Postcode：710016 ServiceTel：0086-26-86231117

E-mail：rmme@c-nin.com

Copyright:Rare Metal Materials and Engineering ® 2025 All Rights Reserved Support:Beijing E-Tiller Technology Development Co., Ltd. ICP: