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Atomistic simulations of structural defects and water occluded in SSZ-74 zeolite

Journal of Physical Chemistry C, ISSN: 1932-7447, Vol: 113, Issue: 25, Page: 10877-10886
2009
  • 37
    Citations
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  • 35
    Captures
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Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    37
    • Citation Indexes
      37
  • Captures
    35

Article Description

The amount and location of water trapped during the synthesis of pure silica SSZ-74 has been predicted by atomistic simulations, and the results are in agreement with XRD as well as H and Si MAS NMR previously published data of the material. With SSZ-74 being the first zeolite in which structural defects have been fully characterized by XRD and MAS NMR, we have completed a new force field parametrization which allows the possibility of simulating silanol and siloxy groups with improved accuracy, as well as water and the organic structure directing agents. The results of the simulations show that water is present in the as-made material, a fact not fully analyzed in the original characterization of the SSZ-74. Further, we find the amount and location of water as well as the structure of the defects and characterize the interaction of water and the defects. The computational results show a reasonable agreement with the experimentally reported data. © 2009 American Chemical Society.

Bibliographic Details

Yuriy G. Bushuev; German Sastre

American Chemical Society (ACS)

Materials Science; Energy; Chemistry

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