A theoretical study on the location of Ni2+, Cu2+, Cr2+, Cd2+ and Pb2+ in zeolite Y

A detailed location analysis of metal cations Ni2+, Cu2+, Cr2+, Cd2+ and Pb2+, in six-ring model clusters of zeolite Y structure is reported at the DFT B3LYP/Lanl2dz level of theory. It has been shown that Cu2+ ion gives the most (−2721.186 kJ/mol) while Pb2+ ion gives the least (−2191.246 kJ/mol) stable binding energies with the stable cluster complexes. The effect of the metal cations on the binding energies has been found in the order Pb2+