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Carbon flakes based metal organic frameworks for H2, CH4 and CO2 gas storage: a GCMC simulation study

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Abstract

In this study, new metal organic frameworks have been designed by modifying the linker of IRMOF-1 with different carbon flakes (circular, rectangular and rhombus). The adsorption of gas molecules such as H2, CH4 and CO2 has been investigated at different temperatures and pressures using Grand Canonical Monte Carlo (GCMC) simulation. It is interesting to observe from the results that the modification of the IRMOF-1 linker with carbon flakes enhances the gas storage capacity. It is possible to note that IRMOF-1 modified with circular carbon flakes is highly suitable for CO2 storage. On the other hand, IRMOF-1 with a rhombus linker has considerable potential for H2 molecule storage. These findings form a solid foundation for designing aesthetically pleasing as well as functional new metal organic framework molecules for gas storage applications.

Graphical abstract: Carbon flakes based metal organic frameworks for H2, CH4 and CO2 gas storage: a GCMC simulation study

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Publication details

The article was received on 21 Nov 2017, accepted on 03 Feb 2018 and first published on 05 Feb 2018


Article type: Paper
DOI: 10.1039/C7NJ04538G
Citation: New J. Chem., 2018, Advance Article
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    Carbon flakes based metal organic frameworks for H2, CH4 and CO2 gas storage: a GCMC simulation study

    K. Gopalsamy and V. Subramanian, New J. Chem., 2018, Advance Article , DOI: 10.1039/C7NJ04538G

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