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Oxygen vacancy formation and migration in double perovskite Sr2CrMoO6: a first-principles study

机译：Double Perovskite SR2Crmoo6中的氧空位形成和迁移：一项研究

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摘要

The perovskite-type oxide ABO(3) with mixed ionic and electronic conductivity (MIEC) is a promising candidate for electrode materials of the intermediate-temperature solid oxide fuel cells (IT-SOFCs). The strontium molybdate SrMoO3 shows high electrical conductivity but low oxygen ionic conductivity due to the stoichiometric features of oxygen. To enhance the oxygen ions diffusion rate, B-site Mo4+ cation was partially substituted by trivalent transition metals (TM) to generate the oxygen-deficient double perovskite Sr2BMoO6-delta. In this study, we present the theoretical investigation of the oxygen vacancy properties of Sr2CrMoO6 (SCM) using density functional theory (DFT) with on-site Coulomb potential U for the Cr 3d electrons. The oxygen vacancy formation and migration were investigated for the B-site-ordered SCM, as well as the SCM with Cr/Mo antisite defects (ADs). The oxygen ion migration was optimized by the climbing image nudged elastic band (CINEB) method to identify the minimum energy pathway. The B-site Cr/Mo ADs allow various TM-O bond types in the double perovskite SCM. The calculated formation energy and migration barrier suggests that the B-site Cr/Mo ADs are favorable to enhance the oxygen ionic conductivity of the SCM. These results elucidate the influence of B-site Cr and Mo cations on the oxygen vacancy formation and migration in the double perovskite SCM, which can be useful for investigating Cr-doped SrMoO3 as an IT-SOFCs anode.
机译：具有混合离子和电子电导率（MIEC）的钙钛矿型氧化物ABO（3）是中间温度固体氧化物燃料电池（IT-SOFC）的电极材料的有希望的候选者。由于氧的化学计量特征，锶钼酸锶SRMOO3显示出高电导率但低氧离子导电性。为了增强氧离子扩散速率，B-位点MO 4 +阳离子被三价过渡金属（TM）部分取代，以产生缺氧双钙钛矿SR2BMOO6-DELTA。在这项研究中，我们向SR2Crmoo6（SCM）使用密度泛函理论（DFT）对CR 3D电子的现场功能理论（DFT）提供了SR2Crmoo6（SCM）的氧空位特性的理论研究。研究了B-位点定量的SCM以及具有Cr / Mo Antisite缺陷（ADS）的SCM的氧空位形成和迁移。氧离子迁移通过攀爬图像亮的弹性带（CineB）方法进行了优化，以识别最小能量途径。 B-SITECR / MO ADS允许双钙钛矿SCM中各种TM-O键类型。计算的形成能量和迁移屏障表明B-SABY CR / MO ADS有利于增强SCM的氧离子电导率。这些结果阐明了B-位点Cr和Mo阳离子对双钙钛矿Scm中氧空位形成和迁移的影响，这可用于研究Cr-掺杂的Srmoo3作为IT-SRMCS阳极。

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  • 来源
    《RSC Advances》 |2016年第49期|共7页
  • 作者

    Zhao Shuai; Gao Liguo; Lan Chunfeng; Pandey Shyam S.; Hayase Shuzi; Ma Tingli;

  • 作者单位

    Kyushu Inst Technol Dept Life Sci &

    Syst Engn Kitakyushu Fukuoka 8080134 Japan;

    Dalian Univ Technol Sch Petr &

    Chem Engn Panjin 124221 Peoples R China;

    Kyushu Inst Technol Dept Life Sci &

    Syst Engn Kitakyushu Fukuoka 8080134 Japan;

    Kyushu Inst Technol Dept Life Sci &

    Syst Engn Kitakyushu Fukuoka 8080134 Japan;

    Kyushu Inst Technol Dept Life Sci &

    Syst Engn Kitakyushu Fukuoka 8080134 Japan;

    Kyushu Inst Technol Dept Life Sci &

    Syst Engn Kitakyushu Fukuoka 8080134 Japan;

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  • 中图分类 化学;
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