Finely tuning MOFs towards high performance in C2H2 storage: synthesis and properties of a new MOF-505 analogue with an inserted amide functional group

Aiming to improve the acetylene (C2H2) storage capability of MOFs, we successfully designed NJU-Bai 17, a new analogue of MOF-505 with an inserted amide functional group which exhibits almost record high C2H2 uptakes of 222.4 cm(3) g(-1) at 296 K and 296 cm(3) g(-1) at 273 K under 1 bar. This result has been further supported by the determination of the heat of C2H2 adsorption and Grand Canonical Monte Carlo (GCMC) and first-principle calculations.