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- W2750366538 abstract "Abstract An ab initio density functional method is used to calculate activation energies of permeation for various gases (He, H 2 , Ne, CO, CO 2 , CH 4 ) through silica-based membranes. Previous studies have shown that the permeation through these silica-based membranes is based on a mechanism that involves the hopping of gas species between solubility sites. Permeation through these membranes is modeled as the passage of the permeating species through six-membered siloxane rings that act as critical openings between the solubility sites. A hybrid functional of the density functional theory method (Becke3lyp) with accurate basis sets (6-311G (2d, p), LANL2DZ) is applied to optimize these ring structures and the permeating species. The activation energies are estimated as the interaction energy of the permeating species approaching and passing through H 12 Si 5 O 6 X cyclosiloxane-based rings. These siloxane rings contain aluminum, boron, silicon, titanium, yttrium, and zirconium, which can be introduced into the structure to potentially improve the permeation properties of the silica membranes. The optimized siloxane-based rings have a buckled conformation due to the asymmetry created by the inorganic oxides. The calculated activation energies of the buckled silica–yttria and silica–zirconia rings (20–40 kJ mol − 1 ) are found to be similar to those reported for planar silica rings (10–30 kJ mol − 1 ). The calculated activation energies for the buckled silica–alumina, silica–boria, silica–titania rings (60–100 kJ mol − 1 ) are found to be higher than those reported for planar silica rings and suggest a much denser structure for these membranes." @default.
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- W2750366538 date "2011-01-01" @default.
- W2750366538 modified "2023-10-03" @default.
- W2750366538 title "Ab Initio Studies of Silica-Based Membranes" @default.
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- W2750366538 doi "https://doi.org/10.1016/b978-0-444-53728-7.00004-5" @default.
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