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1.
The reaction of N2 with trinuclear niobium and tungsten sulfide clusters Nb3Sn and W3Sn (n=0–3) was systematically studied by density functional theory calculations with TPSS functional and Def2-TZVP basis sets. Dissociations of N−N bonds on these clusters are all thermodynamically allowed but with different reactivity in kinetics. The reactivity of Nb3Sn is generally higher than that of W3Sn. In the favorite reaction pathways, the adsorbed N2 changes the adsorption sites from one metal atom to the bridge site of two metal atoms, then on the hollow site of three metal atoms, and at that place, the N−N bond dissociates. As the number of ligand S atoms increases, the reactivity of Nb3Sn decreases because of the hindering effect of S atoms, while W3S and W3S2 have the highest reactivity among four W3Sn clusters. The Mayer bond order, bond length, vibrational frequency, and electronic charges of the adsorbed N2 are analyzed along the reaction pathways to show the activation process of the N−N bond in reactions. The charge transfer from the clusters to the N2 antibonding orbitals plays an essential role in N−N bond activation, which is more significant in Nb3Sn than in W3Sn, leading to the higher reactivity of Nb3Sn. The reaction mechanisms found in this work may provide important theoretical guidance for the further rational design of related catalytic systems for nitrogen reduction reactions (NRR).  相似文献   
2.
Yang  Chao  Ren  Han  Wei  Er-ling 《应用数学学报(英文版)》2022,38(3):719-728
Acta Mathematicae Applicatae Sinica, English Series - A subset I of vertices of an undirected connected graph G is a nonseparating independent set (NSIS) if no two vertices of I are adjacent and G...  相似文献   
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Russian Physics Journal - Aiming at problems of low probability of interception and poor anti-jamming performance of the multi-output radar, the numerical simulation based on a chaos optimization...  相似文献   
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The new design of the photocatalytic reactor is crucial to study for improving compatibility and scaling up the operation. A compatible loop photocatalytic reactor has been designed and used for rhodamine B decomposition. The photocatalysts were either ZnO or Fe-ZnO immobilized onto fiberglass cloth. The ZnO catalyst exhibited high crystallinity with or without Fe as the dopant. The crystallite size increased with the presence of Fe in the lattices. Most of the crystal parameters matched the standard ZnO data, and the cluster size was comparable to most reported studies. Diffuse Reflectance Spectroscopy (DRS) analysis confirmed the photon absorption shifted to the visible light range. The Fe dopant decreased the ZnO bandgap, and SEM-EDS confirmed the catalysts adhered to the fiberglass surface. The volume, thickness of the substrate solution, and reaction temperature influenced the photocatalytic-degradation rate. The photocatalytic degradation rate was higher under sunlight than ultraviolet irradiation. The reaction rate was lower in the batch reactor than in the loop reactor. The photocatalytic reaction almost completely mineralized RhB and changed the red solution to colorless. The immobilized photocatalyst has been reused more than 50 times without significantly decreasing the catalytic activity.  相似文献   
5.
We discuss a new gravitational effect that the wave packet of a free-fall quantum particle undergoes a spin-dependent transverse shift in Earth's gravitational field. This effect is similar to the geometric spin Hall effect (GSHE) (Aiello 2009 et al Phys. Rev. Lett. 103 100401 ), and can be called gravity-induced GSHE. This effect suggests that the free-fall wave packets of opposite spin-polarized quantum particles can be split in the direction perpendicular to spin and gravity.  相似文献   
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Theoretical and Mathematical Physics - The initial-boundary value problems for the matrix Lakshmanan–Porsezian–Daniel system are studied by utilizing the Fokas unified transform...  相似文献   
9.
Cobalt oxide (Co3O4) modified anatase titanium dioxide nanotubes (ATNTs) have been investigated for the electrochemical sensing of hydrogen peroxide (H2O2). ATNTs have been synthesized by a two-step anodization process. ATNTs were then modified with Co3O4 employing chemical bath deposition method. The structure and morphology of ATNTs and their modification with Co3O4 has been confirmed by X-ray diffraction by scanning electron microscopy. H2O2 sensing has been studied in 0.1 M PBS solution, by cyclic voltammetry and amperometry. Variation in the peak positions and current densities was observed with addition of H2O2 for Co3O4 modified ATNTs. Sensitivity and limit of detection improved with modification of ATNTs with Co3O4 with precursor concentration up to 0.8 M. However, at higher precursor concentrations sensitivity and limit of detection toward H2O2 deteriorated. Co3O4 Modified ATNTS using 0.8 M precursor concentration are comparatively more suitable for H2O2 sensing applications due to the optimum formation of Co3O4/ATNTs heterojunctions.  相似文献   
10.
Shanxiu Xie 《中国物理 B》2022,31(5):55201-055201
Stimulated Raman scattering (SRS) is one of the main instabilities affecting success of fusion ignition. Here, we study the relationship between Raman growth and Landau damping with various distribution functions combining the analytic formulas and Vlasov simulations. The Landau damping obtained by Vlasov-Poisson simulation and Raman growth rate obtained by Vlasov-Maxwell simulation are anti-correlated, which is consistent with our theoretical analysis quantitatively. Maxwellian distribution, flattened distribution, and bi-Maxwellian distribution are studied in detail, which represent three typical stages of SRS. We also demonstrate the effects of plateau width, hot-electron fraction, hot-to-cold electron temperature ratio, and collisional damping on the Landau damping and growth rate. They gives us a deep understanding of SRS and possible ways to mitigate SRS through manipulating distribution functions to a high Landau damping regime.  相似文献   
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