Interaction of CO2 with Metal Trap MIL-47 (V)

In this thesis, by taking a certain type of MOF, called MIL-47 (V) and the efficacy of number of molecules of CO2 and compare them with similar studies such as experimental values, an attempt has been made to a suitable pattern to adsorb CO2 on MIL-47 as gas adsorption is achieved. Calculations were performed with the SIESTA software and DFT + D2 method was used, because this method considers a contribution of van der Waals interactions. To optimize the structure and preparation to calculate the energy of interaction for CO2 capture and different sites, various numbernubers of CO2 selected on MIL-47 framework and Gauss View software was used for this purpose. Results show that the largest number of adsorption in terms of adsorption energy, the distance and angle of CO2 interacts with the atoms of MOF is 2 and 3 however it depends on to site and position of adsorption.