Lindlar catalysts comprising of palladium/calcium carbonate modified with lead acetate and quinoline are widely employed industrially for the partial hydrogenation of alkynes. However, their use is restricted, particularly for food, cosmetic and drug manufacture, due to the extremely toxic nature of lead, and the risk of its leaching from catalyst surface. In addition, the catalysts also exhibit poor selectivities in a number of cases. Here we report that a non-surface modification of palladium gives rise to the formation of an ultra-selective nanocatalyst. Boron atoms are found to take residence in palladium interstitial lattice sites with good chemical and thermal stability. This is favoured due to a strong host-guest electronic interaction when supported palladium nanoparticles are treated with a borane tetrahydrofuran solution. The adsorptive properties of palladium are modified by the subsurface boron atoms and display ultra-selectivity in a number of challenging alkyne hydrogenation reactions, which outclass the performance of Lindlar catalysts.
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http://dx.doi.org/10.1038/ncomms6787 | DOI Listing |
Nanoscale Adv
December 2024
Department of Chemical Engineering, Sirjan University of Technology Sirjan Iran https://scholar.google.com/citations?user=N6z-rHsAAAAJ&hl=en.
The potential applicability of the C nanocage and its boron nitride-doped analogs (CBN and CBN) as pyrazinamide (PA) carriers was investigated using density functional theory. Geometry optimization and energy calculations were performed using the B3LYP functional and 6-31G(d) basis set. Besides, dispersion-corrected interaction energies were calculated at CAM (Coulomb attenuated method)-B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) levels of theory.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Physics, Institute for Sustainable Energy and Environment, Virginia Commonwealth University, Richmond, VA, 23284, USA.
We propose a new stable three-dimensional (3D) porous and metallic boron nitride anode material, named h-BN, with good ductility for sodium-ion batteries (SIBs). Based on first-principles calculations and a tight-binding model, we demonstrate that the metallicity originates from the synergistic contribution of the p-orbital of the sp-hybridized B and N atoms, while the ductility is due to the unique configurations of B-B and N-N dimers in the structure. More importantly, this boron nitride allotrope exhibits a high reversible capacity of 582.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
Carbonless DNA was designed by replacing all carbon atoms in the standard DNA building blocks with boron and nitrogen, ensuring isoelectronicity. Electronic structure quantum chemistry methods (DFT(ωB97XD)/aug-cc-pVDZ) were employed to study both the individual building blocks and the larger carbon-free DNA fragments. The reliability of the results was validated by comparing selected structures and binding energies using more accurate methods such as MP2, CCSD, and SAPT2+3(CCD)δ.
View Article and Find Full Text PDFNano Lett
January 2025
Department of Physics and Astronomy, Seoul National University, 08826 Seoul, Korea.
Quantum emitters in solid-state materials are highly promising building blocks for quantum information processing and communication science. Recently, single-photon emission from van der Waals materials has been reported in transition metal dichalcogenides and hexagonal boron nitride, exhibiting the potential to realize photonic quantum technologies in two-dimensional materials. Here, we report the generation of room temperature single-photon emission from exfoliated and thermally annealed single crystals of van der Waals α-MoO.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, Birla Institute of Technology Mesra, Ranchi 835215, India.
Planar hexacoordination is an extremely uncommon phenomenon for the atoms that belong to the main group. Within this article, we have analyzed the potential energy surfaces (PES) of ABeCB (A = N, P, As, Sb, and Bi) clusters in neutral, monocationic, monoanionic, dicationic, and dianionic states using density functional theory (DFT). Among which PBeCB, PBeCB, AsBeCB, AsBeCB, SbBeCB, and BiBeCB clusters contain a planar hexacoordinate boron (phB) atom in the global minimum energy structures with symmetry.
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