Feasible bottom-up development of conjugated microporous polymers (CMPs) for boosting the deep removal of sulfur dioxide

A pain-point for material development is that computer-screened structures are usually difficult to realize in experiments. Herein, considering that linkages are crucial for building functional nanoporous polymers with diverse functionalities, we develop an efficient approach for constructing target-specific conjugated microporous polymers (CMPs) based on screening feasible polymerization pathways. Taking the deep removal of SO2 from a SO2/CO2 mixture as the specific target, we precisely screen the linkages and fabricate different CMPs by manipulating the porosity and hydrophobicity. Based on the optimized Buchwald-Hartwig amination, the obtained CMPs can achieve SO2/CO2 selectivity as high as 113 and a moderate Q(st) of 30 kJ mol(-1) for feasible regeneration. Furthermore, the potential of CMPs for practical SO2/CO2 separation is demonstrated through continued breakthrough tests. The SO2 binding sites are consistent with the screening results and proved by in situ Fourier transform infrared spectroscopy and grand canonical Monte Carlo simulation, providing solid feasibility for synthesis realizability for future boosts of task-specific CMPs.

Automated summary

A highly efficient approach for constructing target-specific conjugated microporous polymers (CMPs) is developed by screening feasible polymerization pathways. The obtained CMPs can achieve a high SO2/CO2 selectivity of 113 and a moderate Q(st) of 30 kJ mol(-1) for feasible regeneration through optimized Buchwald-Hartwig amination. Continuous breakthrough tests demonstrate the potential of CMPs for practical SO2/CO2 separation, and in situ Fourier transform infrared spectroscopy and grand canonical Monte Carlo simulation confirm the consistency between SO2 binding sites and screening results, providing solid feasibility for future synthesis of task-specific CMPs.