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Theoretical Investigation of Interconversion Pathways and Intermediates in Hydride/Silyl Exchange of Niobocene Hydride-Silyl Complexes: A DFT Study Incorporating Conformational Search and Interaction Region Indicator (IRI) Analysis.
Molecules
October 2024
Department of Chemistry, Graduate School of Science, Tohoku University, 6-3, Aoba, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
Niobocene hydride-silyl complexes exhibit intriguing structural characteristics with the potential for direct hydride/silyl exchange, where hydride migration plays a crucial role during conformational interconversion. In this study, quantum chemical calculations were utilized to investigate the transformation pathways involved in hydride/silyl exchange in niobocene trihydride complexes with various dichlorosilanes, including SiClMe, SiClPr, and SiClMePh ligands. The conformational changes and hydride shifts within these niobocene hydride-silyl complexes were examined, and key intermediates were identified.
View Article and Find Full Text PDFDirect observation of nanometer size hydride precipitations in superconducting niobium.
Sci Rep
November 2024
Fermi National Accelerator Laboratory, Batavia, IL, 60510, USA.
Superconducting niobium serves as a key enabling material for superconducting radio frequency (SRF) technology as well as quantum computing devices. Niobium has a high propensity for the uptake of hydrogen. At room temperature, hydrogen commonly occupies tetragonal sites in the Nb lattice as the metal (M)-gas (H) phase.
View Article and Find Full Text PDF2LiBH-MgH System Catalytically Modified with a 2D TiNbO Nanoflake for High-Capacity, Fast-Response, and Long-Life Hydrogen Energy Storage.
ACS Appl Mater Interfaces
September 2024
Institute of Science and Technology for New Energy, Xi'an Technological University, Xi'an 710021, PR China.
To achieve large-scale hydrogen storage for growing high energy density and long-life demands in end application, the 2LiBH-MgH (LMBH) reactive hydride system attracts huge interest owing to its high hydrogen capacity and thermodynamically favorable reversibility. The sluggish dehydrogenation kinetics and unsatisfactory cycle life, however, remain two challenges. Herein, a bimetallic titanium-niobium oxide with a two-dimensional nanoflake structure (2D TiNbO) is selected elaborately as an active precursor that transforms into TiB and NbB with ultrafine size and good dispersion in the LMBH system as highly efficient catalysts, giving rise to excellent kinetic properties with long-term cycling stability.
View Article and Find Full Text PDFCrystal structure and DFT calculations of CpNbH(SiIMe)(SiFMe): an asymmetric bis(silyl) niobocene hydride complex.
Acta Crystallogr C Struct Chem
April 2023
Department of Natural Sciences, University of North Texas at Dallas, Dallas, TX 75241, USA.
An asymmetric bis(silyl) niobocene hydride complex, namely, bis(η-cyclopentadienyl)(fluorodimethylsilyl)hydrido(iododimethylsilyl)niobium, [Nb(CH)(CHFSi)(CHISi)H] or CpNbH(SiIMe)(SiFMe), has been studied to determine the effect of the silyl ligand on the position of the hydride attached to the Nb atom. It has been shown that when a Group 17 atom is substituted onto one of the silyl ligands, there is a greater interaction between the hydride and this ligand, as demonstrated by a shorter Si..
View Article and Find Full Text PDFInfluence of processing parameters on dehydrogenation of TiH in the preparation of Ti-Nb: A review.
Heliyon
November 2022
Biomaterials Niche Area, School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, Nibong Tebal, Penang, Malaysia.
Commercially pure titanium (cp-Ti) and Ti-6Al-4V alloy have emerged as excellent candidates for use as biomaterials in medical implants due to their high strength-to-weight ratio and biocompatibility. β-type Ti alloys composed of non-toxic metallic elements such as niobium (Nb) have been extensively studied in order to resolve the issue of a high elastic modulus and toxicity of certain elements, particularly in Ti-6Al-4V alloy. Titanium hydride (TiH) has recently received a lot of attention due to its densification, oxidation levels, and material costs.
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