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论文类型： 期刊论文

发表时间： 2012-06-01

发表刊物： 6th International Conference on the Study of Matter at Extreme Conditions (SMEC)

收录刊物： SCIE、EI、CPCI-S

卷号： 111

期号： 11

ISSN号： 0021-8979

摘要： The adsorption properties of H-2, CO, NO, and NO2 in several typical nanoporous materials (covalent organic framework (COF)-105, COF-108, metal-organic framework (MOF)-5, and MOF-177) at 298 K were investigated by grand canonical Monte Carlo simulations. Good agreement between simulated results and experimental data has been achieved for H-2 adsorption on MOF-5 and MOF-177, indicating the reliability of the theoretical approach. The simulated adsorption isotherms for these four gases show analogical trend, i.e., increasing nearly linearly with pressure. Among the four host materials, COF-108 exhibits the highest hydrogen uptake (similar to 0.89 wt. % at 100 bars) owing to its low densities and high surface area. The adsorption amounts of NO2 in these materials are higher than those of the other three gases because of the stronger gas-sorbent interaction. In particular, NO2 adsorption amount in MOF-177 can reach as high as 10.7 mmol/g at 298 K and 10 bars. The interaction between the four gases (H-2, CO, NO, and NO2) and the COF/MOF adsorbents is further discussed in terms of the isosteric heat. (C) 2012 American Institute of Physics. [http://dx.doi.org/ 10.1063/1.4726255]