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Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process
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SYSNO ASEP 0331212 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process Author(s) Pulido, Maria Angeles (UOCHB-X)
Nachtigall, Petr (UOCHB-X)Number of authors 2 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 11, č. 9 (2009), s. 1447-1458Number of pages 12 s. Language eng - English Country GB - United Kingdom Keywords zeolites ; deNOx ; DFT Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/06/0324 GA ČR - Czech Science Foundation (CSF) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000263462500021 DOI 10.1039/b818116k Annotation The structure and stability of nitrosyl complexes formed in Cu-FER zeolite were investigated using a periodic DFT model. The cyclic adsorption complex, having a square-planar arrangement of ligands on Cu+ and interaction via O atoms, is only about 10 kJ mol-1 less stable than the N-down dinitrosyl complex. This cyclic dinitrosyl complex is suggested to be the key intermediate in the deNOx process taking place in Cu-zeolites. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2010
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