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

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.