A DFT study on Cu(I) coordination in Cu-ZSM-5 : Effects of the functional choice and tuning of the ONIOM approach

© 2015 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 36(2015), 9 vom: 05. Apr., Seite 660-9
1. Verfasser: Morpurgo, Simone (VerfasserIn)
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2015
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Cu-ZSM-5 DFT ONIOM computational zeolites
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520 |a The coordination of Cu(+) at the T1 and T7 positions of the M7 ring of Cu-ZSM-5, and the interaction of NO with coordinated Cu(+) were investigated by means of DFT/ONIOM calculations. The B3LYP, BLYP, PBE1PBE, PBE, M06, and M062X functionals with the def2-TZVP (def2-QZVP for Cu) basis set were used in the high-level part of ONIOM calculations, with the HF/3-21G, B3LYP/LANL2DZ, M06/LANL2DZ, and M062X/LANL2DZ methods in the low-level part. The ability of suitable combinations of the above methods to reproduce (i) the crystallographic structure of purely siliceous ZSM-5, (ii) the tendency of Cu(+) to be twofold or fourfold coordinated by framework oxygen atoms of Cu-ZSM-5, and (iii) the interaction energy and the N-O stretching frequency of adsorbed nitrogen oxide are discussed, showing that different results are obtained depending on the adopted computational approach. With reference to above properties, some considerations about the employment of the ONIOM approximations are also included 
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