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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Mechanism of oxygen reduction reaction catalyzed by Fe(Co)-N_x/C
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Mechanism of oxygen reduction reaction catalyzed by Fe(Co)-N_x/C

机译：Fe（CO）-N_X / C催化氧还原反应机理

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摘要

Fe(Co)-N_x/C is an important candidate catalyst for the next generation proton exchange membrane fuel cells (PEMFC), but the relationship between the structure and the oxygen reduction activity is still unclear. In this work, the different active site structures of Fe(Co)-N_x/C are explored and the oxygen reduction catalytic mechanisms are studied by means of density functional theory (DFT). Different kinds of Me-N_x/C motifs, including the edge site around the graphene sheet and the internal site in the graphene sheet (as well as in the graphyne sheet), are constructed and investigated. The calculated results suggest that for the edge active sites, high O2 adsorption strength may result in direct oxidation of metal ions thus losing their catalytic activity. The internal active sites are stable in acidic solution and display catalytic ability of oxygen reduction. The catalytic activity of the internal site is affected by three factors: the kind of internal metal ion, the bonded nitrogen or carbon atoms with metal ions and the size of the graphene sheet.
机译：Fe（CO）-N_X / C是下一代质子交换膜燃料电池（PEMFC）的重要候选催化剂，但结构与氧还原活性之间的关系仍不清楚。在这项工作中，探索了Fe（CO）-N_X / C的不同活性位点结构，通过密度泛函理论（DFT）研究了氧还原催化机制。构建并研究了石墨烯片周围的边缘部位和石墨烯片中的边缘部位的不同类型的ME-N_X / C图案，并研究。计算结果表明，对于边缘活性位点，高O2吸附强度可能导致金属离子的直接氧化，从而损失其催化活性。内部活性位点在酸性溶液中稳定并显示氧还原的催化能力。内部部位的催化活性受三种因素的影响：内部金属离子，粘结的氮气或碳原子与金属离子和石墨烯片的尺寸。

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    Xin Chen; Fan Li; Nanlin Zhang;

  • 作者单位

    College of Environmental and Energy Engineering Beijing University of Technology Beijing 100124 China;

    College of Environmental and Energy Engineering Beijing University of Technology Beijing 100124 China;

    Beijing Key Laboratory for Theory and Technology of Advanced Battery Materials College of Engineering Peking University Beijing 100871 China.;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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