Collect. Czech. Chem. Commun. 1998, 63, 1202-1212

Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites

Dana Nachtigallováa, Markéta Davidováb and Petr Nachtigalla

a J. Heyrovský Institute of the Academy of Sciences of the Czech Republic, 182 23 Prague 8,Czech Republic
b Department of Chemical Technology, University of Pardubice, 532 10 Pardubice, Czech Republic


The reliability of various DFT functionals for description of Cu sites and their interaction with NO in zeolites is tested. The dissociation energies of Cun+H2O and Cun+NO systems calculated with various DFT functionals are compared with those obtained at the MP2 and CCSD(T) levels of theory. It is concluded that hybrid density functional (B3LYP) gives reliable description of studied systems, while LDA seriously overestimates dissociation energies.

Keywords: Catalysis on zeolites; Copper ligands; NO decomposition; B3LYP; CCSDCT; Ab initio calculations.