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111.
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
112.
Zhang Ao Kang Langlang Zhang Yinmin Ding Daqian Zhang Yongfeng 《Journal of Thermal Analysis and Calorimetry》2021,145(6):3281-3291
Journal of Thermal Analysis and Calorimetry - The thermal characteristic behaviors of two kaolinite samples selected from Qingshuihe region in Inner Mongolia in China were studied through... 相似文献
113.
114.
The influences of detection device geometry and fiber optic parameters on near infrared spectroscopy measurements were assessed using stone fruit models based on Monte Carlo simulation. The stone fruit was modeled as concentric spherical layered tissues including the skin, the flesh and the core. The choices of the detection angle, the diameter of the detection fiber, the numerical aperture, and the height of the probe were discussed. Receiving diffuse reflectance signals at detection angles in the range of 35°–50° and normalizing the detection signals by the collection area and the solid acceptance angle prior to use are suggested. Fiber probes with diameters D = 0.06 cm or 0.1 cm, NA = 0.20 or 0.30, and height h ≤ 0.8 cm are preferred. The probe deflection angle should be limited to within ±5° to guarantee measurement accuracy. 相似文献
115.
We report in situ high-resolution transmission electron microscopy observing the shrinkage of single-layer giant fullerenes (GF). At temperatures approximately 2000 degrees C, the GF volume reduces by greater than one 100-fold while the fullerene shell remains intact, evolving from a slightly polygonized to a nearly spherical shape with a smaller diameter. The number of carbon atoms in the GF decreases linearly with time until the small subbuckyball cage opens and rapidly disappears. Theoretical modeling indicates that carbon atoms are removed predominantly from the weakest binding energy sites, i.e., the pentagons, leading to the constant evaporation rate. The fullerene cage integrity is attributed to the collective behavior of interacting defects. These results constitute the first experimental evidence for the "shrink-wrapping" and "hot-giant" fullerene formation mechanisms. 相似文献
116.
A microscopic theory is presented for the observed electronic disorder in superconducting Bi2Sr2CaCu2O8+delta. The essential phenomenology is shown to be consistent with the existence of two types of interstitial oxygen dopants: those serving primarily as charge reservoirs and those close to the apical plane contributing both carriers and electrostatic potential to the CuO2 plane. The nonlinear screening of the latter produces nanoscale variations in the doped hole concentration, leading to electronic inhomogeneity. Based on an unrestricted Gutzwiller approximation of the extended t-J model, we provide a consistent explanation of the correlation between the observed dopant location and the pairing gap and its spatial evolutions. We show that the oxygen dopants are the primary cause of both the pairing gap disorder and the quasiparticle interference pattern. 相似文献
117.
A phase transition was observed at 63-69 GPa and room temperature in vanadium with synchrotron x-ray diffraction. The transition is characterized as a rhombohedral lattice distortion of the body-centered-cubic vanadium without a discontinuity in the pressure-volume data, thus representing a novel type of transition that has never been observed in elements. Instead of driven by the conventional s-d electronic transition mechanism, the phase transition could be associated with the softening of C44 trigonal elasticity tensor that originates from the combination of Fermi surface nesting, band Jahn-Teller distortion, and electronic topological transition. 相似文献
118.
"在Pt/Ti/SiO2/Si基片上用溶胶-凝胶法生长制备了PZT(Pb(Zr1-xTix)O3)复合梯度铁电薄膜. 薄膜最终结构由6层组成,"向上"梯度薄膜在Pt底电极上的第一层从PbZrO3开始,顶层是PZT(50/50),即第一层是PbZrO3,第二层PZT90/10 (10%Ti),第三层是PZT80/20,第四层PZT70/30,第五层PZT60/40,第六层PZT50/50.每一层与此相反的是"向下"梯度PZT薄膜.用X射线衍射、俄歇电子能谱和阻抗分析来研究梯度薄膜的结构与介电特性.600 相似文献
119.
Chromatographia - In this study, a poly(glycidyl methacrylate) nanoparticle (PGMA NP)-coated column system with two antibiotics as selector was constructed for enantioseparation. The PGMA NP... 相似文献
120.
采用改进的线性组合算符和幺正变换相结合的方法研究了Rashba效应对抛物量子线中强耦合束缚磁极化子性质的影响.计算了抛物量子线中强耦合束缚磁极化子的有效质量和振动频率,对Rb Cl材料的数值计算结果表明:量子线中强耦合束缚磁极化子的振动频率随受限强度和回旋频率的增加而增大;有效质量与磁极化子的受限强度、回旋频率和电子面密度有关,在Rashba效应影响下有效质量随上述各量的变化曲线都发生了分裂. 相似文献