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1.
Joseph Israel Gurti Prof. Xun-Lei Ding Ya-Ya Wang Yan Chen Dr. Wei Li Dr. Xin Wang 《Chemphyschem》2022,23(14):e202200124
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.
Self-error-rejecting multipartite entanglement purification for electron systems assisted by quantum-dot spins in optical microcavities 下载免费PDF全文
Yong-Ting Liu 《中国物理 B》2022,31(5):50303-050303
We present a self-error-rejecting multipartite entanglement purification protocol (MEPP) for N-electron-spin entangled states, resorting to the single-side cavity-spin-coupling system. Our MEPP has a high efficiency containing two steps. One is to obtain high-fidelity N-electron-spin entangled systems with error-heralded parity-check devices (PCDs) in the same parity-mode outcome of three electron-spin pairs, as well as M-electron-spin entangled subsystems (2≤M <N) in the different parity-mode outcomes of those. The other is to regain the N-electron-spin entangled systems from M-electron-spin entangled states utilizing entanglement link. Moreover, the quantum circuits of PCDs make our MEPP works faithfully, due to the practical photon-scattering deviations from the finite side leakage of the microcavity, and the limited coupling between a quantum dot and a cavity mode, converted into a failed detection in a heralded way. 相似文献
3.
《Particuology》2022
Based on high specific surface area, high porosity of metal-organic frameworks (MOFs) and excellent visible light response of CdS, the CdS/Cd-MOF nanocomposites were constructed by in-situ sulfurization to form CdS using Cd-MOF as precursor and the CdS loading was controlled by the dose of thioacetamide. Under the irradiation of simulated sunlight, the degradation rate of methylene blue (MB) by 10 mg MOF/CdS-6 (mass ratio of MOF to thioacetamide is 6:1) was 91.9% in 100 min, which was higher than that of pure Cd-MOF (62.3%) and pure CdS (67.5%). This is attributed to the larger specific surface area of the composite catalysts, which provides more active sites. Meanwhile, the loading of CdS obviously broadens the light response range of Cd-MOF and improves the utilization of visible light. The Mott-Schottky model experiment shows that the formed type-II heterojunction between Cd-MOF and CdS can effectively inhibit the recombination of photogenerated electrons and holes. Meanwhile, the photocurrent intensity of MOF/CdS-6 is 8 times and 2.5 times of that of pure Cd-MOF and CdS. In addition, MOF/CdS-6 showed good photocatalytic performance after five cycles, showing excellent stability and reusability. 相似文献
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Aimed at the internal short circuit problem due to large deformation of the prismatic lithium-ion battery cell under impact loadings, a simplified battery model was first established. Then the motion equations of velocity and displacement based on the membrane factor method were proposed. With the effects of the face-sheet thickness and the densification region on the normalized final deflection, impact response characteristics of prismatic battery cells were investigated in detail. The results show that, the improved motion equations involving the membrane factor can reflect the dynamic response mechanisms of the prismatic battery cell under impact loadings, and the large deflection under high-speed impact can be predicted. With the increase of the face-sheet thickness, the deflection of the battery cell’s lower part decreases obviously. However, the densification region expands with the face-sheet thickness. The deflection and the densification region of the cell’s lower part both increase with the inner core density of the battery. This proposed impact model provides a theoretical guidance for the multi-functional integrated dynamic design of prismatic battery cells. © 2022 Editorial Office of Applied Mathematics and Mechanics. All rights reserved. 相似文献
7.
基于标准热阻和能量流法,推导出储热材料与换热流体的瞬态换热热阻,通过类比电路分析法,获得了储热-换热过程的瞬态热量流模型及动态响应时间常数。进一步引入节点温度,重新定义换热热阻,获得了储热与换热过程耦合的三阶电路瞬态热量流模型,求解得到了加热、储热和释热三类时间常数,可用于协同表征储热材料中储热与释热的快慢程度,从而实现了多类储热材料的归一化动态表征。通过数值模拟验证与应用对比分析,发现基于多时间常数的归一化动态模型用于表征储热材料的动态特性是可行的,可直接对不同换热、储热材料进行对比分析。案例分析发现与固体储热材料换热时,液态金属的动态换热能力优于熔融盐,而相比于水蒸气和CO2,空气与陶瓷材料换热能更快达到稳态。 相似文献
8.
Structural and thermodynamic properties of inhomogeneous fluids in rectangular corrugated nano-pores 下载免费PDF全文
Yanshuang Kang 《中国物理 B》2022,31(5):56104-056104
Based on the free-energy average method, an area-weighted effective potential is derived for rectangular corrugated nano-pore. With the obtained potential, classical density functional theory is employed to investigate the structural and thermodynamic properties of confined Lennard-Jones fluid in rectangular corrugated slit pores. Firstly, influence of pore geometry on the adsorptive potential is calculated and analyzed. Further, thermodynamic properties including excess adsorption, solvation force, surface free energy and thermodynamic response functions are systematically investigated. It is found that pore geometry can largely modulate the structure of the confined fluids, which in turn influences other thermodynamic properties. In addition, the results show that different geometric elements have different influences on the confined fluids. The work provides an effective route to investigate the effect of roughness on confined fluids. It is expected to shed light on further understanding about interfacial phenomena near rough walls, and then provide useful clues for the design and characterization of novel materials. 相似文献
9.
Supramolecular optical chemosensors are useful tools in analytical chemistry for the visualization of molecular recognition information. One advantage is that they can be utilized for array systems to detect multiple analytes. However, chemosensor arrays have been evaluated mainly in the solution phase, which limits a wide range of practical applications. Thus, appropriate solid support materials such as polymer gels and papers are required to broaden the scope of the application of chemosensors as on-site analytical tools. In this review, we summarize the actual approaches for the fabrication of solid-state chemosensor arrays combined with powerful data processing techniques and portable digital recorders for real-world applications. 相似文献
10.
Nonlinear Dynamics - In this paper, the solution in the form of Grammian of the Kadomtsev–Petviashvili I equation is employed to investigate a new type of multiple-lump solution. The bound... 相似文献