Carbon flakes based metal organic frameworks for H-2, CH4 and CO2 gas storage: a GCMC simulation study

摘要

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 H-2, 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 H-2 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.