Chapter 17. Thionine in Zeolite NaY: Potential Energy Surface Analysis and the Identification of Adsorption Sites

  1. Dr. Franco Laeri2,
  2. Prof. Dr. Ferdi Schüth3,
  3. Prof. Dr. Ulrich Simon4 and
  4. Dr. Michael Wark5
  1. Marco Müller,
  2. Stefan M. Kast,
  3. Hans-Jürgen Bär and
  4. Jürgen Brickmann

Published Online: 28 JAN 2005

DOI: 10.1002/3527602674.ch17

Host-Guest-Systems Based on Nanoporous Crystals

Host-Guest-Systems Based on Nanoporous Crystals

How to Cite

Müller, M., Kast, S. M., Bär, H.-J. and Brickmann, J. (2003) Thionine in Zeolite NaY: Potential Energy Surface Analysis and the Identification of Adsorption Sites, in Host-Guest-Systems Based on Nanoporous Crystals (eds F. Laeri, F. Schüth, U. Simon and M. Wark), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527602674.ch17

Editor Information

  1. 2

    Institute of Applied Physics, Technical University Darmstadt, Schloßgartenstr. 7, 64289 Darmstadt, Germany

  2. 3

    Max-Planck-Institute of Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

  3. 4

    Institute of Inorganic Chemistry, RWTH Aachen, Professor-Pirlet-Str. 1, 52074 Aachen, Germany

  4. 5

    Institute of Physical Chemistry and Electrochemistry, Hannover University, Callinstr. 3-3a, 30167 Hannover, Germany

Author Information

  1. Department of Chemistry, Darmstadt University of Technology, 64287 Darmstadt, Germany

Publication History

  1. Published Online: 28 JAN 2005
  2. Published Print: 8 AUG 2003

ISBN Information

Print ISBN: 9783527305018

Online ISBN: 9783527602674

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Keywords:

  • thionine;
  • zeolite;
  • potential energy surface analysis;
  • adsorption sites;
  • structural properties;
  • energetics;
  • thermodynamics

Summary

  • Introduction

  • Methods

    • Determination of Local Minima

    • Classification of Minima

    • Discrete State Approximation

  • Results and Discussion

    • Structural Properties

    • Energetics

    • Thermodynamics

  • Summary and Conclusions

  • Acknowledgements

  • References