Fluorinated metal organic frameworks, MFFIVE-Ni-L (M = Fe/Al, L = pyr), with coordinatively unsaturated metal site for CO2 separation from flue gas in the presence of humidity by computational methods.

The anthropogenic emission of greenhouse gases, mainly CO2, is considered to be one of the most challenging environmental threats related to global climatic change. Herein, for the first time, we accurately interpreted the interaction of guest molecules such as H2O, CO2 and N2, the main constituent of flue gas, to a coordinatively unsaturated (CUS) square pillared fluorinated metal organic framework (MOF) using a grand canonical Monte Carlo (GCMC) simulation with the help of a specific forcefield. This specific forcefield is derived from the interaction energy profile of the guest molecules to the framework attained from the periodic-density functional theory (DFT) calculations. The DFT-derived forcefield effectively safeguarded the ability of the coordinatively unsaturated square pillared fluorinated MOF for CO2 separation in the presence of moisture.