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Interfacial Mo-N-C Connect Gifted Hydrogen Progression Response upon MoSe2@N-Doped Co2 Worthless Nanoflowers.
s then  0.01), and Lewy bodies (4.76, 2.07-10.95, P  less then  0.01). Increased amyloid phase associated with CAA (2.27, 1.07-4.80, P = 0.03) and Lewy bodies (6.09, 1.66-22.33, P = 0.01). In summary, we describe widespread distributions of CAA, LATE-NC and Lewy bodies that progressively accumulate alongside plaques and tangles in Alzheimer's disease dementia. CAA interacted with plaques and tangles especially in APOE ε4 positive individuals; LATE-NC associated with tangles later in the disease course; most Lewy bodies associated with moderate to severe plaques and tangles.The ab initio calculated defect formation energies are used for assessment of high-temperature thermodynamic functions that govern the appearance of oxygen vacancies in PrBaCo2-xMxO6-δ, where M = Fe, Co, Ni and Cu. The free energy of oxygen vacancy formation is shown to depend on the dopant and total oxygen content in the cobaltite. The experimentally observed trend for the oxygen vacancy concentration to increase with the atomic number of 3d dopants from Fe to Cu is explained as a result of the decrease of bond strength. The preferable location of oxygen vacancies near impurity atoms is accompanied by an anisotropic redistribution of electronic charge density. The most pronounced development of this effect in the case of iron doping leads to a low probability of tetrahedrally coordinated iron to exist in the layered cobaltites. It is shown that the calculated enthalpies of defect formation satisfactorily explain the experimentally observed changes of oxygen non-stoichiometry in the doped cobaltite. The energy barriers for oxygen jumps are found to vary only weakly at the doping thus suggesting rather insignificant dependence of the oxygen ion conductivity on 3d dopant nature. The earlier findings and results in the present work are indicative of promising properties combination in PrBaCo2-xNixO6-δ for the application as an electrode material in IT-SOFCs.The surface plasmon resonance of noble metals can be tuned by morphology and composition, offering interesting opportunities for applications in biomedicine, optoelectronics, photocatalysis, photovoltaics, and sensing. Here, we present the results of the symmetrical and asymmetrical overgrowth of metals (Ag, Pd, and Pt) onto triangular Au nanoplates using l-ascorbic acid (AA) and/or salicylic acid (SA) as reductants. By varying the reaction conditions, various types of Au nanotriangle-metal (Au NT-M) hetero-nanostructures were easily prepared. The plasmonic properties of as-synthesized nanoparticles were investigated by a combination of optical absorbance measurements and Finite-Difference Time-Domain (FDTD) simulations. We show that specific use of these reductants enables controlled growth of different metals on Au NTs, yielding different morphologies and allowing manipulation and tuning of the plasmonic properties of bimetallic Au NT-M (Ag, Pd, and Pt) structures.Thiolate-protected metal nanoclusters (TPNCs) have attracted great interest in the last few decades due to their high stability, atomically precise structure, and compelling physicochemical properties. Among their various applications, TPNCs exhibit excellent catalytic activity for numerous reactions; however, recent work revealed that these systems must undergo partial ligand removal in order to generate active sites. Despite the importance of ligand removal in both catalysis and stability of TPNCs, the role of ligands and metal type in the process is not well understood. Herein, we utilize Density Functional Theory to understand the energetic interplay between metal-sulfur and sulfur-ligand bond dissociation in metal-thiolate systems. We first probe 66 metal-thiolate molecular complexes across combinations of M = Ag, Au, and Cu with twenty-two different ligands (R). Our results reveal that the energetics to break the metal-sulfur and sulfur-ligand bonds are strongly correlated and can be connected across all complexes through metal atomic ionization potentials. We then extend our work to the experimentally relevant [M25(SR)18]- TPNC, revealing the same correlations at the nanocluster level. Importantly, we unify our work by introducing a simple methodology to predict TPNC ligand removal energetics solely from calculations performed on metal-ligand molecular complexes. Finally, a computational mechanistic study was performed to investigate the hydrogenation pathways for SCH3-based complexes. The energy barriers for these systems revealed, in addition to thermodynamics, that kinetics favor the break of S-R over the M-S bond in the case of the Au complex. Our computational results rationalize several experimental observations pertinent to ligand effects on TPNCs. Overall, our introduced model provides an accelerated path to predict TPNC ligand removal energies, thus aiding towards targeted design of TPNC catalysts.Pickering emulsions (PEs), i.e. particle stabilized emulsions, are used as reaction environments in biphasic catalysis for the hydroformylation of 1-dodecene into tridecanal using the catalyst rhodium (Rh)-sulfoxantphos (SX). The present study connects the knowledge about particle-catalyst interactions and PE structure with the reaction results. It quantifies the efficiency of the catalytic performance of the catalyst localized in the voids between the particles (liquid-liquid interface) and the catalyst adsorbed on the particle surface (liquid-solid interface) using a new numerical approach. First, it is ensured that the overall packing density and geometry at the droplet interface and the size of the water droplets of the resulting w/o PEs are predictable. Second, it is shown that approximately all particles assemble at the droplet surface after emulsion preparation and neither the packing parameter nor the droplet size change with the particle surface charge or size when the total particle cross section is compound in PE-based catalytic reactions, being a crucial criterion for industrial applications.We present a comparative ultrasonic study of the elastic properties of adamantane and 1-chloroadamantane at high pressure (up to 1.4 GPa) and different temperatures (77-293 K) and at order-disorder transitions. The ultrasonic method provides complementary pictures of the order-disorder transitions in diamondoids under pressure. The equation of state of adamantane and 1-chloroadamantane was determined up to 1.4 GPa from ultrasonic measurements of bulk modulus and is in good accordance with the previous equations developed from volumetric data. Selleckchem Ziritaxestat We measured the bulk and shear moduli and Poisson's ratio of adamantane and 1-chloroadamantane up to 1.4 GPa. The behaviors of elastic moduli are different for adamantane and 1-chloroadamantane. This indicates that the substitution of one hydrogen atom for chlorine significantly reduces both elastic moduli, particularly the shear modulus (≈30%). Although the pressure dependences of the bulk modulus B are almost linear and its pressure derivatives for adamantane and 1-chloroadamantane are close to each other (B' ≈ 10-12), a jump is hardly observed on the pressure dependence B(P) for adamantane at the transition from the plastic to ordered phase, whereas the pressure dependence of the bulk modulus for 1-chloroadamantane exhibits a jump of almost 17%.
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