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首页> 外文期刊>Fuel >Highly efficient separations of C_2H_2 from C_2H_2/CO and C_2H_2/H_2 in metal-organic frameworks with ZnF_2 chelation: A molecular simulation study
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Highly efficient separations of C_2H_2 from C_2H_2/CO and C_2H_2/H_2 in metal-organic frameworks with ZnF_2 chelation: A molecular simulation study

机译：用ZnF_2螯合剂的金属 - 有机骨架中的C_2H_2 / CO和C_2H_2 / H_2高效分离C_2H_2 / CO和C_2H_2 / H_2：分子模拟研究

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摘要

The separations of fuel gas mixtures are very significant but energy-consuming segments in modern industry. Metal-organic frameworks (MOFs) are promising in saving energy during gas adsorption and separation processes owing to their physical interactions with gas molecules. In our work, the separations of C2H2 from C2H2/CO and C2H2/H-2 in MOFs both non-chelated and chelated by ZnF2 groups were investigated with GCMC method. It was found that the introduction of ZnF2 groups can remarkably improve C2H2 adsorption amount up to 1 similar to 2 magnitudes in MOFs. The selectivities of C2H2/CO and C2H2/H-2 in Zn-2(tmbdc)(2)(ZnF2-bpy) at 1 kPa are nearly 2000 and 10000, much higher than those of the non-chelated MOFs. The influences of pore size, external temperature, electrostatic interaction, adsorption heat difference and gas composition ratio on the separation processes were also analyzed. Smaller pore size and larger adsorption heat difference can benefit the selective adsorption of gas mixtures. Besides, the external temperature and electrostatic interaction can affect the separation of C2H2/CO and C2H2/H-2 mixtures both positively and negatively. This depends on the relative ratio of the effects of external temperature and electrostatic interaction on different gas components. The results also suggest that the ZnF2 chelated MOFs are more suitable for the adsorption of trace amount of C2H2 from C2H2/CO and C2H2/H-2 mixtures.
机译：燃料气体混合物的分离是现代工业中的非常重要但能量消耗的段。金属有机框架（MOF）在气体吸附和分离过程期间省能的能量在于与气体分子的物理相互作用。在我们的作品中，用GCMC方法研究了在MOF中非螯合和螯合的MOF中的C 2 H 2和C 2 H 2 / H-2的分离。结果发现，ZnF2基团的引入可以显着改善C 2 H 2吸附量，其在MOF中的2个大小相似。在1kPa的Zn-2（TMBDC）（2）（2）（2）（ZnF2-BPY）中的C 2 H 2 / CO和C 2 H 2 / H-2的选择性近2000和10000，远高于非螯合的MOF。还分析了孔径，外部温度，静电相互作用，吸附热差和气体成分比对分离过程的影响。较小的孔径和较大的吸附热量可以有益于气体混合物的选择性吸附。此外，外部温度和静电相互作用可以影响C 2 H 2 / CO和C 2 H 2 / H-2的分离积极和负面。这取决于外部温度和静电相互作用对不同气体组分的相对比。结果还表明ZnF2螯合的MOF更适合于从C 2 H 2 / CO和C 2 H 2 / H-2混合物中吸附痕量的C 2 H 2。

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  • 来源
    《Fuel》 |2020年第jul1期|117598.1-117598.9|共9页
  • 作者

    Gu Chenkai; Liu Jing; Hu Jianbo; Wu Dawei;

  • 作者单位

    Huazhong Univ Sci & Technol Sch Energy & Power Engn State Key Lab Coal Combust Wuhan 430074 Peoples R China;

    Huazhong Univ Sci & Technol Sch Energy & Power Engn State Key Lab Coal Combust Wuhan 430074 Peoples R China;

    Huazhong Univ Sci & Technol Sch Energy & Power Engn State Key Lab Coal Combust Wuhan 430074 Peoples R China;

    Huazhong Univ Sci & Technol Sch Energy & Power Engn State Key Lab Coal Combust Wuhan 430074 Peoples R China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Adsorptive separations; C2H2/CO; C2H2/H-2; Metal-organic frameworks; ZnF2 chelation;

    机译：吸附分离;C2H2 / CO;C2H2 / H-2;金属有机框架;ZNF2螯合;

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