The structure and IR vibrational spectra of tetrahydroborate sodalite (Na8[AlSiO4]6(BH4)2) were calculated using density functional theory (DFT) methods. The calculations, performed at the GGA hybrid DFT level yield a close agreement with XRD refinements of the structure and allow interpretation of observed bands of the enclosed BH4(–) and the framework and, in particular, a verification of hydrogen positions (Buhl, J.-C., Gesing, T. M., and Rüscher, C. H. Microporous Mesoporous Mater. 2005, 80, 57−63). In a first step, different basis sets and functionals were tested on NaBH4 and Na8[AlSiO4]6Cl2. We show that accurate treatment of B–H stretching modes requires anharmonic corrections, while lattice vibrations are well described within the harmonic approximation.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp503027h | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Efficient synthesis of α-aminophosphonates using magnetically retrievable ionic nanocatalysts under ultrasound acceleration.
Sci Rep
December 2024
Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran.
Magnetic supported ionic liquids are a unique subclass of ionic liquids that possess the ability to respond to external magnetic fields, combining the advantageous properties of traditional ILs with this magnetic responsiveness. A novel magnetic ionic nanocatalyst of FeO@SiO@CPTMS-DTPA was prepared by anchoring an ionic liquid, CPTMS-DTPA, onto the surface of silica-modified FeO. The morphology, chemical structure and magnetic property of the magnetic ionic nanocatalyst structure was characterized using scanning electron microscopy, X-ray powder diffraction, Fourier transformation infrared spectroscopy, vibrating sample magnetometer, and thermogravimetric analysis.
View Article and Find Full Text PDFNanocomposite magnetic hydrogel based on κ-carrageenan and acrylic acid for the removal of Cd(II), Co(II), Cu(II), and Ni(II); Efficient adsorption enhanced by activated carbon and magnetic nanoparticles.
Int J Biol Macromol
December 2024
Department of Chemistry, Imam Khomeini International University, P.O. Box 288, Qazvin, Iran.
A novel nanocomposite magnetic hydrogel was synthesized based on κ-carrageenan, acrylic acid, and activated carbon as an absorbent for removing heavy metal ions from aqueous solution. FT-IR spectroscopy, thermogravimetric analysis (TGA), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and vibration sample magnetometer (VSM) were employed to confirm the structure of the nanocomposite hydrogels. The effects of contact time, pH, particle size, temperature, and metal ion concentration on the metal ion adsorption were investigated.
View Article and Find Full Text PDFHigh-Performance Shear Mode Ultrasonic Transducer Operating at Ultrahigh Temperature Fabricated with BiSiO Piezoelectric Crystal.
ACS Appl Mater Interfaces
December 2024
Center for Optics Research and Engineering, State Key Laboratory of Crystal Materials, Shandong University, Qingdao 266237, China.
Shear mode ultrasonic waves are in high demand for structural health monitoring (SHM) applications owing to their nondispersive characteristics, singular mode, and minimal energy loss, especially in harsh environments. However, the generation and detection of a pure shear wave using conventional piezoelectric materials present substantial challenges because of their complex piezoelectric response, involving multiple modes. Herein, we introduce a high-quality piezoelectric crystal BiSiO (BSO), exhibiting a robust piezoelectric response ( = 45.
View Article and Find Full Text PDFNickel removal from synthetic wastewater by novel zeolite-doped magnesium- iron- and zinc-oxide nanocomposites by hydrothermal-calcination technique.
Sci Rep
December 2024
Qatar Environment and Energy Research Institute (QEERI), Hamad Bin Khalifa University (HBKU), Qatar Foundation, Doha, 34110, Qatar.
This study aims to modify raw zeolite with metal oxide nanocomposites to remove nickel (Ni) ions from synthetic wastewater. Novel zeolite-doped magnesium oxide (MgO), iron oxide (FeO), and zinc oxide (ZnO) nanocomposites were synthesized by hydrothermal-calcination methods. The novel zeolite-doped metal oxide nanocomposites were used as adsorbents to remove Ni (II) ions from synthetic wastewater.
View Article and Find Full Text PDFSpectroscopy and Dynamics of the Dipole-Bound States of -, -, and -Methylphenolate Anions.
J Phys Chem A
December 2024
Department of Chemistry, KAIST, Daejeon 34141, Republic of Korea.
A photodetachment and photoelectron spectroscopic study by employing a cryogenically cooled ion trap combined with a velocity-map imaging setup has been carried out to unravel the vibrational structures and autodetachment dynamics of the dipole-bound states (DBSs) of -, -, and -methylphenolate anions (-, -, and -CHPhO). The electron binding energy of the DBS increases monotonically with the increase of the neutral dipole moment to give respective values of 66 ± 15, 123 ± 18, or 154 ± 14 cm for the -, -, or -isomer. The different electron-donating effects of the methyl moieties in the three geometrically different isomers seem to be reflected in the experiment.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!