ADSORPTION STUDY OF CH4, CO2, O2, H2O, H2, CO MOLECULES on Ce, Zr, Ni CONTAINING METAL ORGANIC FRAMEWORK: A DENSITY FUNCTIONAL THEORY CALCULATION

Abstract

Metal-organic frameworks (MOF) class of nanoporous materials which are acknowledged for outstanding physical and chemical properties facilitate them to be utilised in favour of an extensive range of applications like gas adsorption, separation, storage, drug delivery and catalysis. The three different functionalisable active centres of MOF i.e., the metal nodes, pores, and organic linkers make it a unique and remarkable catalyst compared to customary ones. Adsorption of reactant, product molecules of tri-reforming of methane reaction such as CO2, CH4, H2O, O2, CO, H2 were independently and with the combination was investigated in CexZr6-xH28C48O32 (x = 0,1,2,3) MOF unit cell with and without Ni4 cluster. Density functional theory, a puissant tool for theoretical study along with correction factors was used for the calculation of binding energies, preferential adsorption sites and host-guest interactions in reformed UIO-66 unit cells for entire guest molecules. The cerium doped nickel instituted zirconia MOF showed superior adsorption to small guest molecules in pores of respective MOF compared to parent UIO-66. Hence the remodelled MOF can be utilised for further applications like gas separation, storage, a heterogenous catalyst for tri-reforming of methane reaction and so on.

Metal-organic frameworks (MOF) class of nanoporous materials which are acknowledged for outstanding physical and chemical properties facilitate them to be utilised in favour of an extensive range of applications like gas adsorption, separation, storage, drug delivery and catalysis. The three different functionalisable active centres of MOF i.e., the metal nodes, pores, and organic linkers make it a unique and remarkable catalyst compared to customary ones. Adsorption of reactant, product molecules of tri-reforming of methane reaction such as CO2, CH4, H2O, O2, CO, H2 were independently and with the combination was investigated in CexZr6-xH28C48O32 (x = 0,1,2,3) MOF unit cell with and without Ni4 cluster. Density functional theory, a puissant tool for theoretical study along with correction factors was used for the calculation of binding energies, preferential adsorption sites and host-guest interactions in reformed UIO-66 unit cells for entire guest molecules. The cerium doped nickel instituted zirconia MOF showed superior adsorption to small guest molecules in pores of respective MOF compared to parent UIO-66. Hence the remodelled MOF can be utilised for further applications like gas separation, storage, a heterogenous catalyst for tri-reforming of methane reaction and so on.