CNDO/2 calculation for atomic charges Wiberg bond orders and adsorption energies of CO molecules on the cluster model whose Si/Al ratio varied were carried out.
The data for the normal cluster and dealuminated cluster were compared. Decationization e...
CNDO/2 calculation for atomic charges Wiberg bond orders and adsorption energies of CO molecules on the cluster model whose Si/Al ratio varied were carried out.
The data for the normal cluster and dealuminated cluster were compared. Decationization energies of the canons increased with the charge densities of canon and number of aluminum involved. Adsorption process of CO on the monovalent canons such as , Li^-, Na^+ and divalent canons, Be^(2+), Ca^(2+), and Mg^(2-) was supposed to be occurring by the donation of non-bonded electrons from CO. The decationization energies of canons obviously decreased by the dealumination process. Adsorption energies of CO on the canons generally decreased ache dealumination took place except the case of H^+ and Na^+.