Get access

Preferential Location of Ge Atoms in Polymorph C of Beta Zeolite (ITQ-17) and Their Structure-Directing Effect: A Computational, XRD, and NMR Spectroscopic Study

Authors

  • German Sastre Dr.,

    1. Instituto de Tecnologia Química, (UPV-CSIC) Universidad Politecnica de Valencia Avenida Los Naranjos s/n, 46022 Valencia, Spain, Fax: (+34) 96-387-7809
    Search for more papers by this author
  • Jose A. Vidal-Moya,

    1. Instituto de Tecnologia Química, (UPV-CSIC) Universidad Politecnica de Valencia Avenida Los Naranjos s/n, 46022 Valencia, Spain, Fax: (+34) 96-387-7809
    Search for more papers by this author
  • Teresa Blasco Dr.,

    1. Instituto de Tecnologia Química, (UPV-CSIC) Universidad Politecnica de Valencia Avenida Los Naranjos s/n, 46022 Valencia, Spain, Fax: (+34) 96-387-7809
    Search for more papers by this author
  • Jordi Rius Dr.,

    1. Institut de Ciencia de Materials de Barcelona (CSIC) Campus de la UAB, 08193 Bellaterra, Catalunya, Spain
    Search for more papers by this author
  • Jose L. Jordá Dr.,

    1. Institut de Ciencia de Materials de Barcelona (CSIC) Campus de la UAB, 08193 Bellaterra, Catalunya, Spain
    Search for more papers by this author
  • Maria T. Navarro Dr.,

    1. Instituto de Tecnologia Química, (UPV-CSIC) Universidad Politecnica de Valencia Avenida Los Naranjos s/n, 46022 Valencia, Spain, Fax: (+34) 96-387-7809
    Search for more papers by this author
  • Fernando Rey Dr.,

    1. Instituto de Tecnologia Química, (UPV-CSIC) Universidad Politecnica de Valencia Avenida Los Naranjos s/n, 46022 Valencia, Spain, Fax: (+34) 96-387-7809
    Search for more papers by this author
  • Avelino Corma Prof.

    1. Instituto de Tecnologia Química, (UPV-CSIC) Universidad Politecnica de Valencia Avenida Los Naranjos s/n, 46022 Valencia, Spain, Fax: (+34) 96-387-7809
    Search for more papers by this author

  • We thank Generalitat Valenciana (project GV01-492) and Spanish CICYT (projects MAT 2000-1392, MAT 2000-1167-C02-01, and PB98-0483) for financial support, and C4 (Centre de Computacio i Comunicacions de Catalunya) and Centro de Cálculo de la Universidad Politécnica de Valencia for the use of their computational facilities. The High Performance Computational Chemistry Group from Pacific Northwest National Laboratory (Richland, Washington 993520999), is acknowledged for making available NWChem version 4.0, a computational chemistry package for parallel computers. The authors also acknowledge financial support from EEC ARI contract HPRI-CT-1999-00042 to access the HRSHTLNMR facility. We also thank Dr. L. Delevoye from Bruker Biospin for recording some NMR spectra. J.L.J. thanks UPV for a postdoctoral grant. J.A.V.M. acknowledges Bruker (Program I3P) for a predoctoral grant.

Abstract

original image

Germanium-gesteuerte Zeolithe: Simulationen von atomaren Kraftfeldern werden verwendet, um Ge-Atome und strukturdirigierende Reagentien im Ge-haltigen Zeolith ITQ-17 (siehe Bild) zu lokalisieren. Die Ge-Atome befinden sich vorzugsweise in den T1-Positionen, die doppelte Vierring-Einheiten bilden. Ein kombinierter theoretischer und experimenteller Ansatz ermöglichte es, die bevorzugten Positionen der Ge-Atome in den viergliedrigen Doppelringen von Polymorph C des Beta-Zeoliths zu bestimmen und den damit einhergehenden struktursteuernden Effekt nachzuweisen.

Ancillary