Triptycene-modified linkers of MOFs for methane sorption enhancement: A molecular simulation study

•We studied triptycene-modified linkers of MOFs for methane sorption enhancement.•The modification enhances methane uptake in two time at 35 bar, 273 K and 298 K.•The working capacity of new MOF is comparable with one of the best MOFs: Nu-111.

We computationally study the effect of triptycene incorporation in linkers of metal-organic framework on methane adsorption properties. Geometry optimization at molecular mechanics level of theory has been performed for creation of triptycene-based MOFs. Grand Canonical Monte Carlo simulations have been employed for methane sorption properties calculations of triptycene-modified MOFs. The results obtained are compared favourably with known MOF material of similar structure and topology. This provides a viable linker modification method, which has a potential in uptake enhancement of methane and other gas molecules. These results indicate that linkers' modification by triptycene is efficient for methane adsorption enhancement.

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