排序方式: 共有122条查询结果,搜索用时 31 毫秒
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基于密度泛函理论(DFT),用完全势能线性缀加平面波方法(FPLAPW)计算模拟了MnO2的同质多相变体(金红石型结构、CaCl2型结构、黄铁矿型结构),通过计算,预测了β-MnO2在5 GPa时从金红石型结构转变为CaCl2型结构,在20 GPa时进一步转变为黄铁矿型结构。另外,还总结和比较了几种金红石型结构二氧化物的压致相变特点,得出第Ⅳ主族元素的金红石型结构氧化物有很好的规律性,发生的相变序列基本一致;并随着金属阳离子半径的增大,发生相变的压力值也相应地递减,各氧化物的体积模量值相应地减小。 相似文献
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利用MS-XANES计算研究了嵌入在SiO2介质中的InSb纳米颗粒的界面效应, 结果显示Sb K-XANES实验谱在白线峰强度增大和白线峰向高能一侧展宽这两个特点的起因是: 1. SiO2介质透过界面处强的Sb-O共价键间接地影响和改变了InSb团簇中Sb原子内部的势分布; 2. 通过InSb纳米颗粒界面处存在着强的Sb-O共价键使得Sb原子的5p电子被耗尽来提高InSb纳米颗粒Sb原子的5p的空穴数. 这两方面共同决定了InSb纳米颗粒的Sb K-XANES实验谱在白线峰
强度的增大. 此外, 由于纳米颗粒的界面效应, 仅仅把白线峰的强度增大归因于吸收原子电荷转移带来的空穴数增加, 并依此通过白线峰的强度计算吸收原子的空穴数是不合理的. 相似文献
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V2O5/γ-Al2O3是用于异丁烷脱氢的新型催化剂,引入适量的镧不仅可改善活性组分的分散度,提高催化脱氢活性,而且还增强了催化剂的抗积炭能力,通过FTIR,BET,TG,TPR和TEM等手段研究了镧对催化剂性能的影响。 相似文献
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Xin Cheng Dr. Zi-Yu Li Li-Hui Mou Yi Ren Dr. Qing-Yu Liu Prof. Dr. Xun-Lei Ding Prof. Dr. Sheng-Gui He 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(72):16523-16527
The side-on-end-on coordination of N2 can be very important to activate and functionalize this very stable molecule. However, such coordination has rarely been reported. This study reports a gas-phase species (a polynuclear vanadium nitride cluster anion [V5N5]−) that can capture N2 efficiently (12 %), and the quantum chemistry modelling suggests an unusual side-on-end-on coordination. The cluster anions were generated by laser ablation and the reaction with N2 has been characterized by mass spectrometry, photoelectron imaging spectroscopy, and density functional theory calculations. The back-donation interactions between the localized d–d bonding orbitals on the low-coordinated dual metal (V) sites and the antibonding π* orbitals of N2 are the driving forces to adsorb N2 with a high binding energy (about 2.0 eV). 相似文献
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15N/14N Isotopic Exchange in the Dissociative Adsorption of N2 on Tantalum Nitride Cluster Anions Ta3N3-
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Adsorption and activation of dinitrogen (N2) is an indispensable process in nitrogen fixation. Metal nitride species continue to attract attention as a promising catalyst for ammonia synthesis. However, the detailed mechanisms at a molecular level between reactive nitride species and N2 remain unclear at elevated temperature, which is important to understand the temperature effect and narrow the gap between the gas phase system and condensed phase system. Herein, the 14N/15N isotopic exchange in the reaction between tantalum nitride cluster anions Ta314N3- and 15N2 leading to the regeneration of 14N2/14N15N was observed at elevated temperature (393-593 K) using mass spectrometry. With the aid of theoretical calculations, the exchange mechanism and the effect of temperature to promote the dissociation of N2 on Ta3N3? were elucidated. A comparison experiment for Ta314N4-/15N2 couple indicated that only desorption of 15N2 from Ta314N415N2- took place at elevated temperature. The different exchange behavior can be well understood by the fact that nitrogen vacancy is a requisite for the dinitrogen activation over metal nitride species. This study may shed light on understanding the role of nitrogen vacancy in nitride species for ammonia synthesis and provide clues in designing effective catalysts for nitrogen fixation. 相似文献
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设计了一个综合性实验,将荧光稀土液晶高分子防伪膜的制备和现代分析测试技术应用于高分子专业的教学实验中,以提高学生的综合实践能力。实验包括荧光稀土液晶高分子的制备、表征、防伪性能评价3大部分。采用FTIR、荧光光谱仪、POM、XRD、TG表征荧光稀土液晶高分子的结构与性能;制备荧光稀土液晶高分子防伪膜对其防伪性能进行评价,给整个实验增添趣味性与实用性。通过开设该实验,可让学生了解功能高分子的前沿知识及现代分析测试技术的基本原理和用途,掌握专业的实验操作与数据处理方法,提高学生的综合实践能力和专业素质。学生实验证明该综合实验适用于本科实验教学。 相似文献
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采用氩弧熔炼后热处理方法制备了PtBi金属间化合物材料.采用循环伏安法和旋转圆盘电极进行电化学性能测试.通过在0.5 mol•L-1 H2SO4+0.25 mol•L-1 CH3OH溶液中对氧还原的起始电位和电流密度大小比较发现,与光滑铂电极相比,PtBi金属间化合物具有良好的氧还原催化性能和抗甲醇中毒性能.从结构方面分析了PtBi具有抗甲醇中毒性能的原因,认为是PtBi中Pt-Pt的间距大,不利于甲醇的吸附解离. X射线光电子能谱(XPS)结果表明,PtBi材料中Pt的d电子空穴增加,可能是导致PtBi电极表面氧还原电流增大的原因. 相似文献
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本文研究了Au/SrTiO3/Au三明治结构中的双极电阻翻转效应, 观察到高、低阻态的电阻弛豫现象. 低频噪声测量表明高、低阻态的电阻涨落表现出1/f行为. 对比试验表明, 高阻态的低频噪声来源于反向偏置肖特基势垒和氧空位的迁移, 强度较大, 低阻态的噪声则源于类欧姆接触底电极区域的氧空位迁移导致的载流子涨落, 强度较低. 同时, 界面上氧空位浓度的弛豫导致了高、低阻态的弛豫过程.
关键词:
电阻翻转效应
低频噪声
氧空位 相似文献