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Catalytic activity of (001)-AO and BO_2 surfaces of transition metal perovskites: case of LaCrO_3

机译：过渡金属钙钛矿的（001）-AO和BO_2表面的催化活性：LaCrO_3的情况

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摘要

Complex oxides such as transition metal perovskites, particularly ABO_3 perovskites of the type ABO_3 (A=La, B= transition metal, O=oxygen) are promising catalysts for the aqueous oxygen reduction reaction (ORR), with potential application in Alkaline Fuel Cell cathodes. There is a significant interest in using atomistic simulations to help design cathode materials through the study of the nature of surface binding. However, modeling of ORR on perovskite oxides has been previously restricted only to BO_2-terminated surfaces, although in practice a mixture of both AO and BO_2 terminations may exist, as the exact nature of surface termination for thin-film catalyst electrodes is difficult to synthesize as well as characterize. In this study we use Density Functional Theory based thermodynamic modeling to probe the differences in the binding of oxygen (O) and hydroxyl species (OH and OOH,) on the (OOl)-LaO and (001)-BO_2 terminations, with the focus on the material LaCrO_3. We show that in the relevant aqueous conditions for alkaline fuel cell cathodes, surface species ~*OH, ~*OOH and ~*O bind ～2eV more strongly to the LaO-termination compared to the CrO_2-terminated surfaces, and therefore, when the LaO termination is stable, can potentially passivate the oxygen reduction and evolution reaction activity of the thin-films of LaCrO_3.
机译：复杂的氧化物，例如过渡金属钙钛矿，尤其是ABO_3类型的ABO_3钙钛矿（A = La，B =过渡金属，O =氧）是用于水氧还原反应（ORR）的有前途的催化剂，并有望在碱性燃料电池阴极中应用。通过研究表面结合的性质，使用原子模拟来帮助设计阴极材料引起了极大的兴趣。但是，以前在钙钛矿氧化物上的ORR建模仅限于BO_2端接的表面，尽管在实践中可能同时存在AO和BO_2端接的混合物，因为难以合成薄膜催化剂电极的表面端接的确切性质以及表征。在这项研究中，我们使用基于密度泛函理论的热力学模型来研究（OOl）-LaO和（001）-BO_2末端上氧（O）和羟基物种（OH和OOH，）的结合差异，重点是在材料LaCrO_3上。我们表明，在碱性燃料电池阴极的相关含水条件下，与CrO_2端接的表面相比，〜* OH，〜* OOH和〜* O的表面物种与LaO端的结合力更强〜2eV。 LaO终止稳定，可以潜在地钝化LaCrO_3薄膜的氧还原和放出反应活性。

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  • 来源
    《Alkaline Electrolyzers》|2013年|1-8|共8页
  • 会议地点 San Francisco CA(US)
  • 作者

    Milind Gadre; Yueh-Lin Lee; Yang Shao-Horn; Dane Morgan;

  • 作者单位

    Materials Science Program, University of Wisconsin-Madison, Madison, WI 53706, USA;

    Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA;

    Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA;

    Materials Science Program, University of Wisconsin-Madison, Madison, WI 53706, USA,Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI 53706, USA;

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  • 正文语种 eng
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