Molecular simulations on CO2 adsorption and adsorptive separation in fullerene impregnated MOF-177, MOF-180 and MOF-200

被引：51

作者：

Xu, Genjian ^{[1
,2
]}

Meng, Zhaoshun ^{[3
]}

Guo, Xiaojian ^{[1
]}

Zhu, Hongwei ^{[1
]}

Deng, Kaiming ^{[1
]}

Xiao, Chuanyun ^{[1
]}

Liu, Yuzhen ^{[1
]}

机构：

[1] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China

[2] Anhui Polytech Univ, Dept Math & Phys, Wuhu 241000, Peoples R China

[3] Nanjing Univ Posts & Telecommun, Sch Sci, Nanjing 210023, Jiangsu, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2019年 / 168卷

关键词：

C-60; impregnation; Metal-organic frameworks; CO2; adsorption; separation; Grand canonical Monte Carlo simulations; METAL-ORGANIC FRAMEWORKS; HYDROGEN STORAGE; CARBON-DIOXIDE; GAS-ADSORPTION; CAPTURE; CAPACITY; METHANE; CH4; EQUILIBRIA; POROSITY;

D O I：

10.1016/j.commatsci.2019.05.039

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Carbon dioxide capture and separation is an emerging topic for its tremendous influence on human life. The capture and separation of CO2 from CO2/CH4, CO2/CO and CO2/H-2 mixtures in selected metal-organic frameworks (MOF-177, MOF-180, and MOF-200) and their C-60-impregnated derivatives were explored by grand canonical Monte Carlo simulations. The results indicate that C-60 impregnation in MOFs leads to significant improvement both in CO2 capture capacity and in selectivity of CO2/CH4, CO2/CO, and CO2/H-2 separation at 298 K and low pressure. Especially, C-60@MOF-177 much outperforms C-60@MOF-180 and C-60@MOF-200 for CO2/CH4, CO2/CO, and CO2/H-2 separations.

引用

页码：58 / 64

页数：7

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