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首页> 外文期刊>Chemistry: A European journal >Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
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Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations

机译：沸石咪唑酸酯骨架上的CO2，CH4和N2吸附：实验和模拟

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摘要

Experimental measurements and molecular simulations were conducted for two zeolitic imidazolate frameworks, ZIF-8 and ZIF-76. The transferability of the force field was tested by comparing molecular simulation results of gas adsorption with experimental data available in the literature for other ZIF materials (ZIF-69). Owing to the good agreement observed between simulation and experimental data, the simulation results can be used to identify preferential adsorption sites, which are located close to the organic linkers. Topological mapping of the potential- energy surfaces makes it possible to relate the preferential adsorption sites, Henry constant, and isosteric heats of adsorption at zero coverage to the nature of the host–guest interactions and the chemical nature of the organic linker. The role played by the topology of the solid and the organic linkers, instead of the metal sites, upon gas adsorption on zeolite-like metal–organic frameworks is discussed.
机译：对两种沸石咪唑酸酯骨架ZIF-8和ZIF-76进行了实验测量和分子模拟。通过将气体吸附的分子模拟结果与其他ZIF材料（ZIF-69）文献中提供的实验数据进行比较，测试了力场的可传递性。由于在模拟和实验数据之间观察到良好的一致性，模拟结果可用于识别优先吸附位点，其位于有机连接基附近。势能表面的拓扑映射使将零覆盖率下的优先吸附位，亨利常数和等排吸附热与主客体相互作用的性质以及有机连接基的化学性质联系起来成为可能。讨论了固体和有机连接物（而不是金属位点）的拓扑结构在气体吸附到类沸石金属-有机骨架上时所起的作用。

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