TAILIEUCHUNG - Improving the CH4 adsorption property and the CO2/CH4 separation of IRMOF-3 by functionalizing the organic linker

The result shows that phenyl groups containing nitrogen (. 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. | Science & Technology Development, Vol 19, 2016 Improving the CH4 adsorption property and the CO2/CH4 separation of IRMOF-3 by functionalizing the organic linker Trang Moc Khung Pham Tran Nguyen Nguyen University of Science,VUN-HCM (Received on June 5th 2015, accepted on 26th September 2016 ) ABSTRACT 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 (. 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. Key words: MOFs, gas adsorption, CO2/CH4 selectivity, IAST, PSM INTRODUCTION The anthropogenic emission of CO2 from industrial production processes and transportation has greatly affected the environment and developing economic issue. In addition, CH4 is another strategic interesting gas that is negative greenhouse effect and is the main component of the natural gas. It is also considered as cleaner energy carrier than petroleum oil due to higher hydrogen to carbon ratio lead to lower the carbon emission. Indeed, the research for safe .

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• Improving the CH4 adsorption property
• The CO2 CH4 separation of IRMOF 3
• Functionalizing the organic linker
• CO2 CH4 selectivity
• The interaction energy
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