Quantum chemical consideration of CO adsorption over cation exchanged faujasite

Abstract

CNDO/2 calculation for atomic charges, Wiberg bond orders and adsorption energies of CO molecules on the cluster model whose SitAI ratio varied were carried out. The data for the normal cluster and dealuminated cluster were compared. Decationization energies of the cations increased with the charge densities of cation and number o( aluminum involved. Adsorption process of CO on the monovalent cations such as H +, Li +, Na ~ and divalent cations, Be 2 +, Ca 2 +, and Mg 2+ was sup- posed to be occurring by tile donat on of non-bonded electrons from CO. The decationization energies c~f cations obviously decreased by the dealumination process. Adsorption energies of CO on the cations gener- ally decreased as the deaIumination look place except the case of H ' and Na ~ .