RELIABILITY OF DFT METHODS FOR DESCRIPTION OF CU SITES AND THEIR INTERACTION WITH NO IN ZEOLITES

Authors
NACHTIGALLOVA D DAVIDOVA M NACHTIGALL P
Citation
D. Nachtigallova et al., RELIABILITY OF DFT METHODS FOR DESCRIPTION OF CU SITES AND THEIR INTERACTION WITH NO IN ZEOLITES, Collection of Czechoslovak Chemical Communications, 63(8), 1998, pp. 1202-1212
Citations number
43
Categorie Soggetti
Chemistry
Journal title
Collection of Czechoslovak Chemical Communications → ACNP
ISSN journal
00100765
Volume
63
Issue
8
Year of publication
1998
Pages
1202 - 1212
Database
ISI
SICI code
0010-0765(1998)63:8<1202:RODMFD>2.0.ZU;2-Q
Abstract
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 fu nctionals are compared with those obtained at the MP2 and CCSD(T) leve ls of theory. It is concluded that hybrid density functional (B3LYP) g ives reliable description of studied systems, while LDA seriously over estimates dissociation energies.