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焦炭–NO异相还原的密度泛函理论研究进展

陈晓淇 朱晓 齐建荟 牛胜利 韩奎华

陈晓淇, 朱晓, 齐建荟, 牛胜利, 韩奎华. 焦炭–NO异相还原的密度泛函理论研究进展[J]. 燃料化学学报. doi: 10.1016/S1872-5813(21)60148-2
引用本文: 陈晓淇, 朱晓, 齐建荟, 牛胜利, 韩奎华. 焦炭–NO异相还原的密度泛函理论研究进展[J]. 燃料化学学报. doi: 10.1016/S1872-5813(21)60148-2
CHEN Xiao-qi, ZHU Xiao, QI Jian-hui, NIU Sheng-li, HAN Kui-hua. Research progress in density functional theory of char–NO heterogeneous reduction[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(21)60148-2
Citation: CHEN Xiao-qi, ZHU Xiao, QI Jian-hui, NIU Sheng-li, HAN Kui-hua. Research progress in density functional theory of char–NO heterogeneous reduction[J]. Journal of Fuel Chemistry and Technology. doi: 10.1016/S1872-5813(21)60148-2

焦炭–NO异相还原的密度泛函理论研究进展

doi: 10.1016/S1872-5813(21)60148-2
基金项目: 山东大学青年学者未来计划(2020年度)资助
详细信息
    作者简介:

    陈晓淇:cxq98@mail.sdu.edu.cn

    通讯作者:

    E-mail: j.qi@sdu.edu.cn

    E-mail: hankh@163.com

  • 中图分类号: TK16;TK114

Research progress in density functional theory of char–NO heterogeneous reduction

Funds: The project was supported by the Shandong University Young Scholar Future Program(2020)
  • 摘要: 燃煤电站中煤炭高温燃烧时产生的氮氧化物(NOx)对环境产生严重污染,控制NOx污染物排放成为全世界的共同行动。焦炭–NO异相还原反应在燃煤过程中普遍存在,但由于焦炭复杂的化学结构和成分以及燃烧反应中气固成分,焦炭–NO异相还原反应的机理尚不明晰。本文通过总结焦炭–NO异相还原反应机理的密度泛函理论方面的研究,从焦炭模型、NO吸附方式、反应路径和反应路径中产生的不同中间体等方面对焦炭–NO异相还原反应的机理进行综述,还分析了CO和矿物质对NO异相还原反应的影响机制,指出焦炭模型边缘的含氧官能团和活性位点对NO还原有利,不同反应路径会产生HCN、N2O和NH3等中间体,CO和催化金属能通过增加反应活性位点、降低反应能垒和提高反应速率等方式促进焦炭–NO异相还原反应,为完善NO异相还原反应机理,控制NOx排放提供理论依据。
  • 图  1  计算步骤流程图

    Figure  1  Flow chart of calculation steps

    图  2  Zigzag和Armchair焦炭模型结构示意图

    Figure  2  Zigzag and Armchair char model structure

    图  3  孤立和连续性的活性位点的焦炭模型结构示意图[11]

    Figure  3  Char model with isolated and contiguous active sites[11]

    图  4  不同活性位点的焦炭模型结构示意图[10]

    Figure  4  Char model with different active sites[10]

    图  5  NO三种吸附方式结构示意图

    Figure  5  Three methods of NO adsorption (grey: carbon atom, red: oxygen atom, blue: nitrogen atom, white: hydrogen atom)

    图  6  两种机理对应反应路径示意图[26]

    Figure  6  The pathways that correspond to the two mechanisms[26]

    图  7  CO促进NO异相还原反应机理图[41]

    Figure  7  The pathways that correspond to the two mechanisms[41]

    表  1  矿物质对焦炭–NO还原反应的催化活性

    Table  1  Catalytic activity of minerals in char–NO reaction

    Mineral elementActivation energy of char–NO reaction /kJ·mol−1Catalytic activation energy of char–NO reaction /kJ·mol−1Reference
    Na245.10107.90[43]
    K245.1082.00
    Li
    Na
    K
    245.07
    245.07
    245.07
    124.96
    82.05
    81.84
    [44]
    Ca245.35109.82[45]
    Li503.90516.50[46]
    Na503.90530.60
    K503.90576.70
    Na148.50139.50[47]
    Ca124.4091.90[48]
    Ca76.3451.78[49]
    Na121.04100.62[50]
    Ca79.8450.30[52]
    Fe2O3199.9949.04[54]
    Cr2O3199.9961.54
    FeCrO3199.9915.38
    Cu132.8583.69[56]
    下载: 导出CSV
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  • 收稿日期:  2021-07-06
  • 修回日期:  2021-08-05
  • 网络出版日期:  2021-08-31

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