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Grand Canonical Monte Carlo (GCMC) simulation combining with the ideal adsorbed Solution Theory (IAST) are employed to study the effect of functionality on the CH4 adsorption property and CO2/CH4 selectivity of modified irmof-3 structures which include a diverse range of functional groups. The result shows that phenyl groups containing nitrogen (e.g. pyrazine, pyridine) and carboxyl group are able to increase the interaction energy between gas and mof, thereby increasing the gas adsorption capacity. In addition, transition metals can significantly enhance the CO2/CH4 selectivity. The straight-chain alkyl group and aniline groups just slightly improve the material property compared to other functional groups. We also note that materials with more than 50 percent of modification do not show a good performance at high pressure range (35–40 atm) due to its low porosity. We herein show that the functionalization of IRMOF-3 can remarkably improve the CH4 uptake and CO2/CH4 separation; particularly, GCMC simulation is demonstrated as a beneficial tool to aid experimental chemists in designing new promising porous materials.

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Issue: Vol 19 No 3 (2016)
Page No.: 76-84
Published: Sep 30, 2016
Section: Natural Sciences - Research article

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Copyright: The Authors. This is an open access article distributed under the terms of the Creative Commons Attribution License CC-BY 4.0., which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

 How to Cite
Trang, K. (2016). Improving the CH4 adsorption property and the CO2/CH4 separation of IRMOF-3 by functionalizing the organic linker. VNUHCM Journal of Science and Technology Development, 19(3), 76-84.

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