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Reduction mechanism of iron titanium based oxygen carriers with H-2 for chemical looping applications - a combined experimental and theoretical study

机译:H-2用于化学循环应用的铁钛氧载体的还原机理 - 一种实验与理论研究

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摘要

The reduction mechanisms of three iron titanium based oxygen carriers with H-2 have been investigated by experimental and theoretical methods for the chemical looping process. The oxygen carriers have been successfully prepared and the initial rate for the reduction reactions has been predicted as a function of initial molar concentration of Fe2TiO5, Fe2TiO4 and FeTiO3 at different temperatures from 800 to 1000 degrees C. Density functional theory calculations have been used to explain the reduction mechanism of oxygen carriers with H-2. Our results show that the reduction of Fe2TiO5 with H-2 has the smallest activation energy compared with the others. The observed rate constant values indicate that the reduction mechanism of Fe2TiO5 is much faster than that of the others. Also, we found that the diffusion of a H atom from Fe is the rate determining step for the reduction of the three iron titanium oxygen carriers. Additionally, the experimentally predicted activation energies are in good agreement with the theoretical values.
机译:通过实验和理论方法对化学循环过程的实验和理论方法研究了三种铁钛氧载体的减少机制。已经成功制备了氧载体,并且已经预测了还原反应的初始速率,作为Fe2tio5,Fe2tio4和FetiO3的初始摩尔浓度的函数,在不同温度下的不同温度为800至1000摄氏度。密度函数理论计算已被用于解释H-2氧载体的还原机理。我们的研究结果表明,与其他人相比,使用H-2的Fe2tio5的减少具有最小的激活能量。观察到的速率恒定值表明Fe2tio5的减少机制比其他速率要快得多。而且,我们发现H原子的扩散来自Fe是减少三种铁钛氧载体的速率确定步骤。另外,实验预测的激活能量与理论值吻合良好。

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  • 来源
    《RSC Advances》 |2016年第108期|共7页
  • 作者单位

    Natl Taiwan Univ Sci &

    Technol Dept Chem Engn Environm Engn Lab Taipei 10607 Taiwan;

    Natl Taiwan Univ Sci &

    Technol Dept Chem Engn Computat &

    Theoret Chem Lab Taipei 10607 Taiwan;

    Natl Taiwan Univ Sci &

    Technol Dept Chem Engn Computat &

    Theoret Chem Lab Taipei 10607 Taiwan;

    Natl Taiwan Univ Sci &

    Technol Dept Chem Engn Environm Engn Lab Taipei 10607 Taiwan;

    Natl Taiwan Univ Sci &

    Technol Dept Chem Engn Computat &

    Theoret Chem Lab Taipei 10607 Taiwan;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

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