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

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Title:Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites
Creators:
Nachtigallová, Dana
Davidová, Markéta
Nachtigall, Petr
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 63, 8, pp. 1202-1212
Uncontrolled Keywords:<i>Ab initio</i> calculations, B3LYP, NO decomposition, CCSDCT, Copper ligands, Catalysis on zeolites

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 Cu<sup><i>n</i>+</sup>H<sub>2</sub>O and Cu<sup><i>n</i>+</sup>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.

Title:Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites
Creators:
Nachtigallová, Dana
Davidová, Markéta
Nachtigall, Petr
Uncontrolled Keywords:<i>Ab initio</i> calculations, B3LYP, NO decomposition, CCSDCT, Copper ligands, Catalysis on zeolites
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:63
Number:8
Page Range:pp. 1202-1212
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19981202UNSPECIFIED
ID Code:1375
Item Type:Article
Deposited On:06 Feb 2009 17:09
Last Modified:06 Feb 2009 16:09

Citation

Nachtigallová, Dana; Davidová, Markéta; Nachtigall, Petr (1998) Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites. Collection of Czechoslovak Chemical Communications, 63 (8). pp. 1202-1212. ISSN 0010-0765

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