Examination of spinel and nonspinel structural models for gamma-Al2O3 by DFT and Rietveld refinement simulations

Article Abstract:

Detailed DFT calculations were performed for different spinel-related gamma-Al2O3 structures combined with Rietvel refinement analysis and compared with the nonspinel structural model to provide additional insights into the structure of gamma-Al2O3. When compared to the experimental synchrotron X-ray powder diffraction (SXPD) pattern it was observed that all 3 types of spinel-related models had a smaller error than the nonspinel model.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Aluminum Oxide

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Nanostructured Ti-W mixed-metal oxides: Structural and electronic properties

Article Abstract:

An investigation of the structural and electronic properties of Ti-W binary mixed oxide nanoparticles is conducted using X-ray diffraction, Raman, X-ray absorption spectroscopies, UV-vis spectroscopy, and density functional calculations. It is concluded that UV-vis spectra show a nonlinear decrease of the band gap in the Ti-W solid solutions with a characteristic turning point at a W content of ca.15 atom %.

Spectra, Titanium compounds, Absorption spectra

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Characterization of micro- and mesoporosity in SBA-15 materials from adsorption data by the NLDFT method

Article Abstract:

The pore structural parameters of SBA-15 materials from the nitrogen adsorption isotherms are evaluated with the help of the nonlocal density functional theory (NLDFT) method. The geometrical considerations and X-ray diffraction data were found in agreement with the structural parameters obtained by the NLDFT method.

Adsorption

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