Interaction of .(CH2OH) with silver cation in Ag-A/CH3OH zeolite: A DFT study
2009 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614 , Vol. 469, no 1-3, 153-156 p.Article in journal (Refereed) Published
Density functional theory (DFT) has been applied to model the structure of (Ag•CH2OH/A)+ complexes previously experimentally characterized by electron paramagnetic resonance (EPR) in zeolite matrices. The magnetic parameters of (Ag•CH2OH/A)+ were found to depend on the local structure of the zeolite represented by clusters referred to as 3T and 6T, and also on the applied computational method. A spin distribution analysis confirms the one-electron silver-carbon bonding, showing delocalization of an unpaired electron density distributed between the sliver and carbon atoms along the one-electron silver-carbon bond. The results are of relevance for a deeper understanding of the electronic and catalytic properties of zeolites containing silver atoms and clusters.
Place, publisher, year, edition, pages
2009. Vol. 469, no 1-3, 153-156 p.
National CategoryNatural Sciences
IdentifiersURN: urn:nbn:se:liu:diva-16742DOI: 10.1016/j.cplett.2008.12.060OAI: oai:DiVA.org:liu-16742DiVA: diva2:160524
Marek Danilczuk, Dariusz Pogocki and Anders Lund, Interaction of .(CH2OH) with silver cation in Ag-A/CH3OH zeolite: A DFT study, 2009, CHEMICAL PHYSICS LETTERS, (469), 1-3, 153-156.
Copyright: Elsevier Science B.V., Amsterdam.