Density Functional Theory Study of Silica Zeolite Structures: Stabilities and Mechanical Properties of SOD, LTA, CHA, MOR, and MFI
The Journal of Physical Chemistry B2004Vol. 108(26), pp. 9208–9215
Citations Over TimeTop 12% of 2004 papers
Abstract
We have investigated various silica zeolites using density functional theory with periodic supercells, plane waves, and pseudopotentials. These zeolitic phases include silica sodalite, chabazite, mordenite, silica LTA, and silicalite. Atom-level geometries, elastic properties, and cohesive energies are presented. Although the zeolites exhibit a wide range of Si−O−Si angles and densities, the cohesive energies remain nearly constant. The elastic properties vary significantly from one phase to another, and in some cases, large elastic anisotropies are observed.
Related Papers
- → Microwave-assisted hydrothermal synthesis of hydroxy-sodalite zeolite membrane(2004)129 cited
- → Organotemplate-free synthesis of high-silica ferrierite zeolite induced by CDO-structure zeolite building units(2011)79 cited
- → Dynamical observation of the catalytic activation of methanol in zeolites(1998)56 cited
- REMOVAL OF LEAD BY USING Na-A ZEOLITE SYNTHESIZED FROM SPENT SILICA - ALUMINA การกาจ งเคราะหจากซ ล-อะลว(2011)
- → Book review(1988)