Tracking Lattice Distortion Induced by Defects and Framework Tin in Beta Zeotypes.

The use of powder X-ray diffraction (PXRD) coupled with lattice parameter refinement is used to investigate the crystal structure of Sn-Beta materials. A newly developed semiempirical PXRD model with a reduced tetragonal unit cell is applied to obtain the characteristic crystallographic features. There is a robust correlation between lattice parameters and the concentration of tin and defects for materials prepared via hydrothermal (HT) and postsynthetic (PT) methods.

Real-time regeneration of a working zeolite monitored X-ray diffraction and crystallographic imaging: how coke flees the MFI framework.

We have monitored the regeneration of H-ZSM-5 time-resolved powder X-Ray diffraction (PXRD) coupled with mass spectroscopy (MS). Parametric Rietveld refinements and calculation of the extra-framework electronic density by differential Fourier maps analysis provide details on the mode of coke removal combined with the corresponding sub-unit cell changes of the zeolite structure. It is clear that the coke removal is a complex process that occurs in at least two steps; a thermal decomposition followed by oxidation.

Pyrolysis of a metal-organic framework followed by X-ray absorption spectroscopy, powder diffraction and pair distribution function analysis.

Metal-organic frameworks (MOFs) can serve as precursors for new nanomaterials thermal decomposition. Such MOF-derived nanomaterials (MDNs) are often comprised of metal and/or metal oxide particles embedded on porous carbon. The morphology of MDNs is similar to that of the precursor MOF, and improved stability and catalytic properties have been demonstrated.

K-paracelsian (KAlSiO·HO) and identification of a simple building scheme of dense double-crankshaft zeolite topologies.

During screening of the phase space using KOH and 1-methyl-4-aza-1-azoniabicyclo-[2.2.2]octane hydroxide (1-methyl-DABCO) under hydrothermal zeolite synthesis conditions, K-paracelsian was synthesized.

Deactivation of Zeolite Catalyst H-ZSM-5 during Conversion of Methanol to Gasoline: Operando Time- and Space-Resolved X-ray Diffraction.

The deactivation of zeolite catalyst H-ZSM-5 by coking during the conversion of methanol to hydrocarbons was monitored by high-energy space- and time-resolved operando X-ray diffraction (XRD) . Space resolution was achieved by continuous scanning along the axial length of a capillary fixed bed reactor with a time resolution of 10 s per scan. Using real structural parameters obtained from XRD, we can track the development of coke at different points in the reactor and link this to a kinetic model to correlate catalyst deactivation with structural changes occurring in the material.

Redox-Driven Migration of Copper Ions in the Cu-CHA Zeolite as Shown by the In Situ PXRD/XANES Technique.

Using quasi-simultaneous in situ PXRD and XANES, the direct correlation between the oxidation state of Cu ions in the commercially relevant deNO NH -SCR zeolite catalyst Cu-CHA and the Cu ion migration in the zeolitic pores was revealed during catalytic activation experiments. A comparison with recent reports further reveals the high sensitivity of the redox-active centers concerning heating rates, temperature, and gas environment during catalytic activation. Previously, Cu was confirmed present only in the 6R.

Location of Cu(2+) in CHA zeolite investigated by X-ray diffraction using the Rietveld/maximum entropy method.

Accurate structural models of reaction centres in zeolite catalysts are a prerequisite for mechanistic studies and further improvements to the catalytic performance. The Rietveld/maximum entropy method is applied to synchrotron powder X-ray diffraction data on fully dehydrated CHA-type zeolites with and without loading of catalytically active Cu(2+) for the selective catalytic reduction of NO x with NH3. The method identifies the known Cu(2+) sites in the six-membered ring and a not previously observed site in the eight-membered ring.

Characterization of Cu-exchanged SSZ-13: a comparative FTIR, UV-Vis, and EPR study with Cu-ZSM-5 and Cu-β with similar Si/Al and Cu/Al ratios.

Cu-SSZ-13 has been characterized by different spectroscopic techniques and compared with Cu-ZSM-5 and Cu-β with similar Si/Al and Cu/Al ratios and prepared by the same ion exchange procedure. On vacuum activated samples, low temperature FTIR spectroscopy allowed us to appreciate a high concentration of reduced copper centres, i.e.

On the structure of high-pressure high-temperature eta-O2.

In situ high-pressure high-temperature x-ray diffraction and optical studies have been conducted on solid oxygen between 10 and 20 GPa and up to 700 K. Optical observations and Raman spectroscopic studies have been utilized to confirm the existence of eta-O(2) and to identify phase behavior and phase boundaries of beta-, epsilon- and eta-O(2) at elevated temperatures. Subsequent single-crystal synchrotron x-ray diffraction studies yielded the structure of the eta-O(2) phase at 15.

Structural diversity of sodium.

Sodium exhibits a pronounced minimum of the melting temperature at approximately 118 gigapascals and 300 kelvin. Using single-crystal high-pressure diffraction techniques, we found that the minimum of the sodium melting curve is associated with a concentration of seven different crystalline phases. Slight changes in pressure and/or temperature induce transitions between numerous structural modifications, several of which are highly complex.

Observation of an O8 molecular lattice in the epsilon phase of solid oxygen.

Of the simple diatomic molecules, oxygen is the only one to carry a magnetic moment. This makes solid oxygen particularly interesting: it is considered a 'spin-controlled' crystal that displays unusual magnetic order. At very high pressures, solid oxygen changes from an insulating to a metallic state; at very low temperatures, it even transforms to a superconducting state.