Abstract
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 SO(2) from a SO(2)/CO(2) 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 SO(2)/CO(2) 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 SO(2)/CO(2) separation is demonstrated through continued breakthrough tests. The SO(2) 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.