Copper clusters in zeolites

Copper incorporated into zeolites by the ion-exchange from Cu(II) solutions followed by different heat treatments results in a production of a number of species. Redistribution among different sites after dehydration, spontaneous and forced reduction, cluster and particle aggregation, etc. can occur, and a final copper state depends on type of zeolite, SiO2/Al2O3 molar ratio and processing conditions. It covers various species of the ionic nature, small particles and clusters. We concentrate on the appearance of small copper clusters feasible in zeolites with size of cavities those match the cluster size. The clusters were simulated with ab initio quantum chemical calculations in the range of 5