What is it about?
Molecular simulations were used in this work to assess the adsorption isotherms, heats of adsorption and selectivity of H2S and CH4 in MOF UiO-66, UiO-67, and UiO-68. Detailed analysis of the distribution of molecules in the cages and the radial distribution functions suggest that the effect of the linker on the macroscopic properties is negligible at low pressures, but it becomes evident at high pressures, where adsorption far from the linker is observed in large pore materials. Based on the adsorption selection parameter, UiO-67 shows better performance in a wider range of conditions than the other materials.
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Why is it important?
This work is important because it provides insight into the effect of pore size in Metal−Organic Frameworks in adsorption and separation of hydrogen sulfide.
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This page is a summary of: The influence of the pore size in Metal−Organic Frameworks in adsorption and separation of hydrogen sulphide: A molecular simulation study, Microporous and Mesoporous Materials, November 2018, Elsevier,
DOI: 10.1016/j.micromeso.2018.06.002.
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