Volume 87 Issue 43 | p. 24 | Concentrates
Issue Date: October 26, 2009

Millions Of Zeolite Compounds Computed

New list of potential synthetic targets dwarfs the number of the porous aluminosilicates currently known
Department: Science & Technology
Keywords: zeolite, computational chemistry
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This computed zeolite structure has pores surrounded by rings of 24 silicon atoms, creating possible storage areas for macromolecules (Si is gray, oxygen is red).
Credit: J. Phys. Chem. C
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This computed zeolite structure has pores surrounded by rings of 24 silicon atoms, creating possible storage areas for macromolecules (Si is gray, oxygen is red).
Credit: J. Phys. Chem. C

Porous crystalline aluminosilicates known as zeolites are used in various applications for their catalytic, sorption, and ion-exchange properties. Nearly 200 distinct zeolite structures have been synthesized, and the target list just got a whole lot larger: A computational team led by Michael W. Deem of Rice University has now calculated the structures of 2.7 million more zeolite-like materials, at least 300,000 of which should be thermodynamically accessible as aluminosilicate compounds (J. Phys. Chem. C, DOI: 10.1021/jp906984z). In addition to the structures, Deem and colleagues calculated properties such as energy and density distributions, stability compared with quartz, dielectric constants, and X-ray diffraction patterns. The results are available in a publicly accessible database so researchers can either identify unknown zeolite products or search for targets with desired properties. All of the known zeolites have a relatively low density compared with the full range of calculated materials, Deem notes, adding that the computed structures offer new possibilities ranging from ultra-low-density materials to high-density materials for nontraditional applications, such as corrosion-resistant coatings.

 
 
Chemical & Engineering News
ISSN 0009-2347
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