Carbon dioxide, a byproduct from the combustion of fossil fuels and also a greenhouse gas causing global warming, marking its increasing levels in the atmosphere, has become a potential problem to be tackled by the current research communities to mitigate the CO2 emissions, while an in-practise process such as capture using the traditional amine solutions which bind strongly and requires large amounts of energy for regeneration and also corrosive in nature. The growing areas of porous materials such as metal-organic frameworks (MOFs) with high porosity, tuneable pore size, and high surface area have made these materials gain importance as solid sorbents for selective CO2 capture from flue gas. A sub-class of MOFs called zeolitic Imidazolate frameworks would be future materials for carbon dioxide capture. The sorption of a single component and binary mixture of CO2, N2, CH4 and H2O would be investigated, and insights into the guest-influenced flexibility behaviour of the ZIF materials and their structural response would be drawn with uptake and selectivity determinations. Also, the formation of defects in MOFs due to exposure to humid acid gas environments and their role in selective carbon dioxide capture will be investigated. Further, a detailed water MOF hydrolysis reaction study will be carried out to derive the mechanistic insights of the linker and metal dissociation with water. This water stability study of MOFs would provide valuable insights to improve the design criteria of these materials for flue gas CO2 capture.