Search results for "absorption."
showing 10 items of 2682 documents
Structural and CO [sub] 2 capture properties of ethylenediamine-modified HKUST-1 metal-organic framework
2020
The high structural and compositional flexibility of metal–organic frameworks (MOFs) shows their great potential for CO2 capture and utilization in accordance with the environmental guidelines of low-carbon technology developments. HKUST-1 as one of the most intensively studied representatives of MOFs for such purposes excels because of its simplicity of production and high ability to tune its intrinsic properties by various functionalization processes. In the present work, ethylenediamine functionalization was performed for the first time in order to thoroughly investigate the amine sorption sites’ impact on the CO2 capture performance of HKUST-1. The placement of ethylenediamine moieties …
Local structure of copper nitride revealed by EXAFS spectroscopy and a reverse Monte Carlo/evolutionary algorithm approach
2016
Physica scripta 91(5), 054003 (2016). doi:10.1088/0031-8949/91/5/054003
Low Temperature Optical Absorption by Magnons in KNiF3 and NiO Single-Crystals
2000
Optical absorption spectra of KNiF3 and NiO stoichiometric single-crystals were measured at 5 K in the range from 4000 to 50000 cm-1. The observed bands are interpreted based on the energy levels diagram for Ni2+ (3d 8 ) ion in a cubic crystal field. The crystal-field parameter Dq is equal to 766 cm-1 in KNiF3 and 890 cm-1 in NiO. Particular attention is paid to the band due to the magnetic-dipole 3A2g(F)→3T2g(F) transition, located at 7700 cm-1 in KNiF3 and at 8900 cm-1 in NiO. We show that the energy difference between the two peaks, located at the low energy side of the band, is related to the zone-center (k=0) one-magnon energy, so that the low-energy peak is attributed to the pure exci…
Molecular dynamics and reverse Monte Carlo modeling of scheelite-type AWO4(A = Ca, Sr, Ba) WL3-edge EXAFS spectra
2016
Classical molecular dynamics (MD) and reverse Monte Carlo methods coupled with ab initio multiple-scattering extended x-ray absorption fine structure (EXAFS) calculations were used for modeling of scheelite-type AWO4 (A = Ca, Sr, Ba) W L 3-edge EXAFS spectra. The two theoretical approaches are complementary and allowed us to perform analysis of full EXAFS spectra. Both methods reproduce well the structure and dynamics of tungstates in the outer coordination shells, however the classical MD simulations underestimate the W–O bond MSRD due to a neglect of quantum zero-point-motion. The thermal vibration amplitudes, correlation effects and anisotropy of the tungstate structure were also estimat…
Effect of Pressure and Temperature on the Local Structure and Lattice Dynamics of Copper(II) Oxide
2016
Abstract Microcrystalline and nanocrystalline (6 nm) CuO were studied in situ by the Cu K-edge X-ray absorption spectroscopy as a function of pressure (0-20 GPa) and temperature (10-300 K). Pressure dependence of X-ray absorption near edge structure (XANES) was interpreted within the full-multiple-scattering formalism based on the relaxed atomic structure determined by ab initio linear combination of atomic orbital (LCAO) calculations. Temperature dependence of the mean-square relative displacement (MSRD) for the four shortest Cu–O distances was obtained from the analysis of extended X-ray absorption fine structure (EXAFS) and described by the correlated Einstein model with the characterist…
Optical, X-ray absorption and photoelectron spectroscopy investigation of the Co site configuration in Zn1−xCoxO films prepared by pulsed laser depos…
2007
Abstract In this paper, we investigate the Co site configuration in Zn1−xCoxO thin films by means of different spectroscopic techniques. Thin films were prepared by pulsed laser deposition with Co proportion from 1% to 30%. The Co 2p doublet observed in the X-ray photoelectron spectra exhibits the spin–orbit splitting and shake-up satellites typical of Co+2 ionization states. X-ray absorption spectra at the Co K-edge, taken in fluorescence mode, unambiguously show that Co atoms are in tetrahedral configuration substituting for Zn over the whole composition range. Optical absorption spectra provide further evidence of the tetrahedral coordination of Co cations, both through the internal tran…
Changes in the local structure of nanocrystalline electrochromic films of hydrated nickel vanadium oxide upon ozone-induced coloration
2005
Hydrated thin films of nickel vanadium oxide (Ni1−xVxOy), made by reactive DC magnetron sputtering, were studied by x-ray absorption spectroscopy at the Ni and V K-edges using synchrotron radiation. The XANES signals were analysed within the full-multiple-scattering formalism, whereas EXAFS data were modelled within the multi-shell multiple-scattering approach. We found that transparent films exhibit a nanocrystalline NiO-type structure with homogeneous distribution of V ions substituting Ni ions. Exposure of the films to ozone resulted in dark brown coloration associated with an appearance of Ni3+ ions and accompanied by a modification of the local electronic and atomic structures of the V…
Extended x-ray absorption fine structure spectroscopy and first-principles study of SnWO4
2014
The local atomic structure in α- and β-SnWO 4 was studied bysynchrotron radiation W L 3 -edge X-ray absorption spectroscopy at 10 and 300 K.Strongly distorted WO 6 octahedra were found in α-SnWO 4 , whereas nearly regularWO 4 tetrahedra were observed in β-SnWO 4 , confirming previous results. Thestructural results obtained were supported by the first-principles calculations,suggesting that the second-order Jahn-Teller effect is responsible for octahedraldistortion.
Densification of MnDoped Tin Oxide Films by Conventional Heating and Microwave Heating Treatment
2005
Mn(II) doped SnO2 thin films used for shielding fluoride glasses against corrosion were investigated by x-ray absorption spectroscopy (EXAFS and XANE)S at the Sn and Mn K-edges. The effect of firing treatment on the densification of the films was studied. It has been evidenced a partial change of Mn valence from 2.3 to 2.6 upon heating which is attributed to a change of ratios of two Mn sites: grafted divalent Mn ions at the surface of SnO2 nanocrystallites and trivalent Mn ions embedded into a substitutional solid solution with Sn.
Distorted f.c.c. arrangement of gold nanoclusters: a model of spherical particles with microstrains and stacking faults
2008
The structures of two samples of gold nanoclusters supported on silica were studied by X-ray powder diffraction (XRD) and X-ray absorption spectroscopy. The data relative to both techniques were analysed by an approach involving simulation based on structural models and fitting. The XRD model concerned a distorted f.c.c. (face-centred cubic) arrangement, with microstrains and parallel stacking faults in approximately spherical particles; as an alternative possibility, a linear combination of ordered f.c.c. and noncrystalline (decahedral and icosahedral) particles was also taken into account. Both approaches gave calculated patterns closely resembling the experimental data. X-ray absorption …