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Zeolite synthesis: an energetic perspective

Zwijnenburg, MA; Bromley, ST; (2010) Zeolite synthesis: an energetic perspective. PHYS CHEM CHEM PHYS , 12 (43) 14579 - 14584. 10.1039/c0cp01045f.

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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.

Type:Article
Title:Zeolite synthesis: an energetic perspective
DOI:10.1039/c0cp01045f
Keywords:X-RAY CHARACTERIZATION, AUGMENTED-WAVE METHOD, HIGH-SILICA ZEOLITES, CRYSTAL-STRUCTURE, INTERATOMIC POTENTIALS, MESOPOROUS MATERIALS, REFINEMENT, THERMOCHEMISTRY, DIFFRACTION, FRAMEWORKS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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