Tailoring supramolecular isomerism for efficient carbon dioxide adsorption

Carbon dioxide (CO2) is a well-known contributor to global warming. There is an urgent imperative to develop protocols for the capture and secure storage of CO2. Crucial materials constructed for CO2 storage are Porous Coordination Polymers (PCPs) and Metal-Organic Frameworks (MOFs). The focus of the present proposal is to delineate the factors leading to optimal performance by investigating the relationship between CO2 adsorption and the nature of the Inner-Pore Environment (IPE). Specifically, the differential adsorption profiles towards CO2 exhibited by Supramolecular Isomers (SIs), materials that differ in solid-state architecture and properties while sharing an identical composition.

The specific objectives for this project are (i) to rationally synthesise SIs, (ii) to evaluate their CO2 capture profiles and (iii) to determine the CO2 binding affinity of SIs. With the use of variable synthetic protocols involving enigmatic metal ions, flexible linkers and spacers, sets of SIs will be generated. Having isolated SIs and characterised these by a full range of physiochemical techniques, CO2 sorption isotherm experiments will be conducted to determine CO2 capture capacity. With the above experimental results in hand, the rationalisation and the binding energies for entrapped CO2 molecules in the designer pores within series of SIs with distinct IPEs will be determined through computational chemistry.