Laves phases are an interesting field of research when it comes to structural chemistry and physical properties. Investigations of the ternary system Zr-V-Al showed, in contrast to the system Hf-V-Al, that no superstructures can be observed within the solid solution Zr(V1-xAlx)2. High values of x form aluminum rich phases that adopt the hexagonal MgZn2 type structure while low values of x lead to vanadium rich phases that adopt the cubic MgCu2 type. All samples were investigated by powder X-ray diffraction experiments. Single crystal studies indicated that no superstructure formation is present in the investigated samples. 27Al MAS NMR investigations confirmed these findings. For ZrAl2, quantum-chemical calculations helped with the analysis of the 27Al NMR spectrum of the binary endmember of the solid solution. Some of the prepared samples were investigated with respect to their magnetic properties. The investigated compounds show Pauli-paramagnetism, in Zr(V0.875Al0.125)2 in addition superconductivity with a critical temperature of TC = 4.17(1) K was observed. Investigations of compositions that do not belong to the Laves phase regime clearly indicate that the MgZn2 type structure is still the dominant phase. Regardless of the starting composition chosen, the hexagonal Laves phase was mostly present.
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http://dx.doi.org/10.1002/chem.202404248 | DOI Listing |
JACS Au
December 2024
Materials Discovery Laboratory (MaD Lab), Department of Chemistry, Oregon State University, Corvallis, Oregon 97331, United States.
The capture of carbon dioxide (CO) is crucial for reducing greenhouse emissions and achieving net-zero emission goals. Metal-organic frameworks (MOFs) present a promising solution for carbon capture due to their structural adaptability, tunability, porosity, and pore modification. In this research, we explored the use of a copper (Cu(II))-based MOF called .
View Article and Find Full Text PDFACS Cent Sci
December 2024
School of Chemistry and Chemical Engineering, New Cornerstone Science Laboratory, Frontiers Science Center for Transformative Molecules, National Center for Translational Medicine, Shanghai Jiao Tong University, Shanghai, 200240, China.
DNA computing leverages molecular reactions to achieve diverse information processing functions. Recently developed DNA origami registers, which could be integrated with DNA computing circuits, allow signal transmission between these circuits, enabling DNA circuits to perform complex tasks in a sequential manner, thereby enhancing the programming space and compatibility with various biomolecules of DNA computing. However, these registers support only single-write operations, and the signal transfer involves cumbersome and time-consuming register movements, limiting the speed of sequential computing.
View Article and Find Full Text PDFACS Cent Sci
December 2024
Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States.
Added electrons and holes in semiconducting (nano)materials typically occupy "trap states," which often determine their photophysical properties and chemical reactivity. However, trap states are usually ill-defined, with few insights into their stoichiometry or structure. Our laboratory previously reported that aqueous colloidal TiO nanoparticles prepared from TiCl + HO have two classes of electron trap states, termed and .
View Article and Find Full Text PDFOrganometallics
December 2024
Department of Chemistry, University of York, Heslington, York YO10 5DD, U.K.
stabilization of known, but solution unstable, methylidene complex [Ir(Bu-PONOP)(=CH)][BAr ] allows single-crystal to single-crystal solid/gas reactivity associated with the {Ir=CH} group to be studied. Addition of H results in [Ir(Bu-PONOP)(H)][BAr ]; exposure to CO forms iridium(I) carbonyl [Ir(Bu-PONOP)(CO)][BAr ], and reaction with NH gas results in the formation of methylamine complex [(Bu-PONOP)Ir(NHMe)][BAr ] via an aminocarbene intermediate. Periodic density functional theory and electronic structure analyses confirm the Ir=CH bond character but with a very low barrier to rotation around the Ir=CH bond.
View Article and Find Full Text PDFPrecis Chem
December 2024
State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
The interfacial proton transfer (PT) reaction on the metal oxide surface is an important step in many chemical processes including photoelectrocatalytic water splitting, dehydrogenation, and hydrogen storage. The investigation of the PT process, in terms of thermodynamics and kinetics, has received considerable attention, but the individual free energy barriers and solvent effects for different PT pathways on rutile oxide are still lacking. Here, by applying a combination of ab initio and deep potential molecular dynamics methods, we have studied interfacial PT mechanisms by selecting the rutile SnO(110)/HO interface as an example of an oxide with the characteristic of frequently interfacial PT processes.
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