One-Step C H Purification from Ternary C H /C H /C H Mixtures by a Robust Metal-Organic Framework with Customized Pore Environment.

One-step C H purification from ternary C H /C H /C H mixtures by a single adsorbent is of great industrial significance, but few adsorbents achieve this separation. Herein, we report a robust metal-organic framework (MOF) that possesses methyl-decorated nonpolar pores and shows one-step C H purification (purity >99.9 %) from binary C H /C H mixtures and ternary C H /C H /C H mixtures. The methyl groups in pores provide a suitable pore environment to simultaneously enhance the adsorption capacity for C H and C H compared to C H . Simulations revealed the multiple interactions between C H or C H molecules and the pore wall, while the interactions with C H molecules are weak and also unfavorable due to the repulsion from methyl groups in pores. The MOF displays high C H and C H uptakes and benchmark C H /C H selectivity (2.2), surpassing all of the reported MOFs for one-step C H purification from ternary C H /C H /C H mixtures.