Formation mechanism, defect engineering and applications of porous organic cages

This thesis presents a systematic study from fundamental to applied aspects of porous organic cages aiming at pushing porous organic cage materials towards designed structure and functionality for targeted applications. This thesis starts with detailed investigation of the formation mechanisms of imine-based POCs and implying new design strategies for POCs. The formation mechanism study closed the loop for in silico design and prediction for POCs. The properties of POCs are tuned by defect engineering for better CO2 affinity or acid gas stability, which are first steps towards industrial application. Two proof-of-concept applications in both adsorptive and membrane-based separations are demonstrated with the use of amorphous POCs. The findings of this thesis can be extended in various directions such as computational guided design and synthesis, properties modification, and targeted applications, which will drive the POCs research area forward.Ph.D