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 ofnumber 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 isachieved. Calculations were performed with the SIESTA software and DFT + D2 method wasused, because this method considers a contribution of van der Waals interactions. To optimizethe structure and preparation to calculate the energy of interaction for CO2 capture and differentsites, various numbernubers of CO2 selected on MIL-47 framework and Gauss View softwarewas used for this purpose. Results show that the largest number of adsorption in terms ofadsorption energy, the distance and angle of CO2 interacts with the atoms of MOF is 2 and 3however it depends on to site and position of adsorption.

Keywords:

MOF , CO2 , DFT , MIL-47