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Density functional theory study on activity of α-Fe_2O_3 in chemical-looping combustion system

机译：化学循环燃烧系统中α-Fe_2O_3活度的密度泛函理论研究

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摘要

The dominant growth planes (0001) and (1102) have been used to investigate the activity of the natural α-Fe_2O_3 in chemical-looping combustion system based on density functional theory (DFT) calculations. In the chemical-looping combustion system, CO is selected as the probe fuel gas to detect the activities of the different surfaces. CO interacts stronger to Fe_2O_3 (11 02)thanFe_2O_3 (0 001). CO can be oxidized into CO_2 species directly on Fe_2O_3 (1102) rather than Fe_2O_3 (0001). The formation of CO_2 accompanying with a transformation from hematite to magnetite acted as the key step for the reduction process of hematite.
机译：基于密度泛函理论（DFT）计算，主要的生长平面（0001）和（1102）已用于研究化学回路燃烧系统中天然α-Fe_2O_3的活性。在化学循环燃烧系统中，选择CO作为探测燃料气体，以检测不同表面的活动。 CO与Fe_2O_3（0 001）的相互作用比Fe_2O_3（11 02）强。 CO可以直接在Fe_2O_3（1102）上而不是在Fe_2O_3（0001）上氧化为CO_2。伴随着从赤铁矿到磁铁矿转变的CO_2的形成是赤铁矿还原过程的关键步骤。

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  • 来源
    《Applied Surface Science》 |2011年第20期|p.8647-8652|共6页
  • 作者

    Changqing Dong; Shuhui Sheng; Wu Qin; Qiang Lu; Ying Zhao; Xiaoqiang Wang; Junjiao Zhang;

  • 作者单位

    National Engineering Laboratory for Biomass Power Generation Equipment, School of Renewable Engineering, North China Electric Power University, Beijing 102206, China;

    National Engineering Laboratory for Biomass Power Generation Equipment, School of Renewable Engineering, North China Electric Power University, Beijing 102206, China;

    National Engineering Laboratory for Biomass Power Generation Equipment, School of Renewable Engineering, North China Electric Power University, Beijing 102206, China;

    National Engineering Laboratory for Biomass Power Generation Equipment, School of Renewable Engineering, North China Electric Power University, Beijing 102206, China;

    National Engineering Laboratory for Biomass Power Generation Equipment, School of Renewable Engineering, North China Electric Power University, Beijing 102206, China;

    National Engineering Laboratory for Biomass Power Generation Equipment, School of Renewable Engineering, North China Electric Power University, Beijing 102206, China;

    National Engineering Laboratory for Biomass Power Generation Equipment, School of Renewable Engineering, North China Electric Power University, Beijing 102206, China;

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  • 正文语种 eng
  • 中图分类
  • 关键词

    CO; α-Fe_2O_3; chemical-looping combustion; density functional theory;

    机译：一氧化碳α-Fe_2O_3;化学循环燃烧;密度泛函理论;

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