Modeling the local structure and energetics of protozeolitic nanoclusters in hydrothermally stable aluminosilicate mesostructures

Article Abstract:

The density functional theory (DFT) method is used to investigate the structure and bonding of silica and aluminosilicate nanoclusters containing five- and six-membered oxygen rings. The results reveal that an excitation energy at least 18 times larger than the room-temperature thermal energy is needed to break the stable five-membered ring structure, implying a high hydrothermal stability and acidity for this aluminosilicate structure.

Michigan, Thermal properties, Excited state chemistry

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Silica nanoarchitectures with tailored pores based on the hybrid three- and four-membered rings

Article Abstract:

A series of structural models of silica nanoclusters are presented using the three- and four-membered rings and their geometric and electronic properties and structures are studied. High-level density functional calculations show that the desired structures are reactively very active and are energetically more stable than the corresponding two-membered chains and rings and the pure three-membered-based networks for n > 20.

Electric properties, Nanotechnology

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Modeling of adsorption and nucleation in infinite cylindrical pores by two-dimensional density functional theory

Article Abstract:

An analysis of argon adsorption in cylindrical pores that has amorphous silica structure is analyzed by means of a nonlocal density functional theory (NLDFT). It is shown that the observed reversibility of argon adsorption isotherms at its boiling point up to the pore diameter of 4 nm is possible if the potential barrier of 22kT is overcome due to density fluctuations.

Adsorption

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