| M-MOF-74吸附分离H2/He混合物的分子模拟研究 |
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| 引用本文： | 王玉杰,李申辉,赵之平. M-MOF-74吸附分离H2/He混合物的分子模拟研究[J]. 化工学报, 2022, 73(10): 4507-4517. DOI: 10.11949/0438-1157.20220531 |
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| 作者姓名： | 王玉杰 李申辉 赵之平 |
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| 作者单位： | 1.中国石化北京化工研究院，北京 100013;2.北京理工大学化学与化工学院，北京 102488 |
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| 基金项目： | 国家自然科学基金重点项目(21736001);国家重点研发计划项目(2021YFC2101203) |
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| 摘 要： | 为了探究有机金属框架MOF-74能否作为一种优良的固体吸附剂，分离H2/He混合物中H2，并达到提纯He的目的，采用分子模拟的手段研究了H2、He及H2/He混合物在M-MOF-74（M=Mg、Co、Ni、Cu、Zn）上的吸附性能及吸附机理。结果表明，在1 bar（1 bar=105 Pa）压力和25℃条件下，纯H2对纯He在Ni-MOF-74上的选择性达6.58，而Mg-MOF-74对H2的吸附量最大，其值为0.19 mmol·cm-3，为He吸附量的6.46倍。当H2/He混合物的浓度发生变化时，对其在M-MOF-74上的吸附分离因子没有较大影响，说明浓度变化不会影响M-MOF-74上吸附位点容纳H2和He的能力。吸附位点和吸附热分析表明，MOF-74上的金属离子未饱和位点能够显著增强其对H2的吸附能力。其结果对判断M-MOF-74是否具有分离H2/He混合物的潜力，以及定量分析MOFs金属未饱和位点对H2/He混合物分离的贡献提供了一定的理论基础。
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| 关 键 词： | MOF-74 H2/He混合物 吸附剂 吸附 分子模拟 |
| 收稿时间： | 2022-04-13 |
Molecular simulation study on adsorption and separation of H2/He mixtures by M-MOF-74 |
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| Yujie WANG,Shenhui LI,Zhiping ZHAO. Molecular simulation study on adsorption and separation of H2/He mixtures by M-MOF-74[J]. Journal of Chemical Industry and Engineering(China), 2022, 73(10): 4507-4517. DOI: 10.11949/0438-1157.20220531 |
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| Authors: | Yujie WANG Shenhui LI Zhiping ZHAO |
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| Affiliation: | 1.Sinopec Beijing Research Institute of Chemical Industry, Beijing 100013, China;2.School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 102488, China |
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| Abstract: | In order to explore whether the organometallic framework MOF-74 can be used as an excellent solid adsorbent to separate H2 in H2/He mixture and achieve the purpose of purifying He, the adsorption performance and adsorption mechanism of H2, He and H2/He mixture on M-MOF-74 (M=Mg, Co, Ni, Cu, Zn) were studied by molecular simulation. The results show that the selectivity of pure H2 to pure He on Ni-MOF-74 is 6.58 under the conditions of 1 bar pressure and 25 °C. The amount of H2 adsorbed on Mg-MOF-74 is the largest (0.19 mmol·cm-3) in the same condition, which is 6.46 times of He. When the concentration of the H2/He mixture was changed, it had no great effect on its adsorption separation factor on M-MOF-74, indicating that the concentration change would not affect the ability of the adsorption sites on M-MOF-74 to accommodate H2 and He. The adsorption site and adsorption heat analysis showed that the metal ion unsaturated sites on MOF-74 could significantly enhance its adsorption capacity for H2. The results provide a theoretical basis for judging whether M-MOF-74 has the potential to separate H2/He mixtures and quantitatively analyzing the contribution of metal unsaturated sites of MOFs to the separation of H2/He mixtures. |
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| Keywords: | MOF-74 H2/He mixture adsorbents adsorption molecular simulation |
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