UCL  IRIS
Institutional Research Information Service
UCL Logo
Please report any queries concerning the funding data shown on the profile page to:

http://www.ucl.ac.uk/finance/secure/research/post_award
Please report any queries concerning the student data shown on the profile page to:

Email: portico-services@ucl.ac.uk

Help Desk: http://www.ucl.ac.uk/ras/portico/helpdesk
Publication Detail
Zeolite synthesis: an energetic perspective
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Zwijnenburg MA, Bromley ST
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    11/2010
  • Pagination:
    14579, 14584
  • Journal:
    PHYS CHEM CHEM PHYS
  • Volume:
    12
  • Issue:
    43
  • Print ISSN:
    1463-9076
  • Language:
    EN
  • Keywords:
    X-RAY CHARACTERIZATION, AUGMENTED-WAVE METHOD, HIGH-SILICA ZEOLITES, CRYSTAL-STRUCTURE, INTERATOMIC POTENTIALS, MESOPOROUS MATERIALS, REFINEMENT, THERMOCHEMISTRY, DIFFRACTION, FRAMEWORKS
  • Addresses:
    Zwijnenburg, MA
    Univ Barcelona
    Dept Quim Fis
    E-08028
    Barcelona
    Spain

    Univ Barcelona
    IQTC
    E-08028
    Barcelona
    Spain

    ICREA
    E-08010
    Barcelona
    Spain
Abstract
Taking vertical bar D(H2O)(x)vertical bar[AlSiO4] based materials (where D is Li, Na, K, Rb or Cs) as an archetypal aluminosilicate system, we use accurate density functional theory calculations to demonstrate how the substitution of silicon cations in silica, with pairs of aluminium and (alkali metal) cations, changes the energetic ordering of different competing structure-types. For large alkali metal cations we further show that the formation of porous aluminosilicate structures, the so-called zeolites, is energetically favored. These findings unequivocally demonstrate that zeolites can be energetic preferred reaction products, rather than being kinetically determined, and that the size of the (hydrated) cations in the pore, be it inorganic or organic, is critical for directing zeolite synthesis.
Publication data is maintained in RPS. Visit https://rps.ucl.ac.uk
 More search options
UCL Authors
University College London - Gower Street - London - WC1E 6BT Tel:+44 (0)20 7679 2000

© UCL 1999–2011

Search by