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《Arabian Journal of Chemistry》2022,15(12):104347
The high-pressure structures and properties of MH2 (M = Nb, Ta) are explored through an ab initio evolutionary algorithm for crystal structure prediction and first-principles calculations. It is found that NbH2 undergoes a phase transition from a cubic Fmm structure with regular NbH8 cubes to an orthorhombic Pnma structure with fascinating distorted NbH9 tetrakaidecahedrons at 48.8 GPa, while the phase transition pressure of TaH2 from a hexagonal P63mc phase with slightly distorted TaH7 decahedron to an orthorhombic Pnma phase with attractive distorted TaH9 tetrakaidecahedrons is about 90.0 GPa. Besides, the calculated electronic band structure and density of states demonstrate that all of these structures are metallic. The Poisson’s ratio, electron localization function, and Bader charge analysis suggest that these phases possess dominant ionic bonding character with the effective charges transferring from the metal atom to H. From our electron–phonon calculations, the calculated superconducting critical temperature Tc of the Pnma-NbH2 is 6.903 K at 50 GPa. Finally, via the quasi-harmonic approximation method, the phase diagrams at pressure up to 300 GPa and temperature up to 1000 K of MH2 (M = Nb, Ta) are established, where the transition pressure of Fmm-NbH2 → Pnma-NbH2 and P63mc-TaH2 → Pnma-TaH2 were found to decrease with increasing temperature. 相似文献
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In this paper we investigate a two-species competitive chemotaxis Keller–Segel system. We first obtain the local existence and global existence of classical solutions and then study the asymptotic behavior of the solutions. 相似文献
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构建一种利用梯度淋洗离子色谱技术分析西兰花中Cl-、Br-、NO2-、NO3-、PO43-和SO42-6种无机阴离子含量的方法。梯度淋洗色谱离子体系为DIONEX Ion Pac AS11-HC(4 mm×250 mm)色谱柱,流速1.0 mL/min,抑制器电流80 mA,KOH淋洗液梯度淋洗。6种阴离子线性相关系数0.9995~0.9999,相对标准偏差(RSD)<2.5%,加标回收率95.7%~104%。用于检测西兰花中无机阴离子的方法灵敏度高、回收率高、可以适用于西兰花中6种阴离子精确定量分析。 相似文献
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《中国化学快报》2020,31(8):2155-2158
Detection of trace-level hydrogen sulfide (H2S) gas is of great importance whether in industrial production or disease diagnosis. This research presents a novel H2S gas sensor based on integrated resonant dual-microcantilevers which can identify and detect trace-level H2S in real-time. The sensor consists of two integrated resonant microcantilever sensors with different functions. One cantilever sensor can identify H2S by outputting positive frequency shift signals, while the other cantilever sensor will detect H2S as a normally used cantilever sensor with negative frequency shifts. Combined the two cantilever sensors, the proposed gas sensor can distinguish H2S from a variety of common gases, and the detection limit to H2S of the sensor is as sensitive as below 1 ppb. 相似文献
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基于熵理论,分析了森林生态系统类自然保护区区域系统的熵变机理,构建了该类保护区区域森林生态系统熵变状态转移模型,运用模型可以反映系统的发展状况并进一步确定影响其发展的关键协同因子.以云南省大围山国家级森林生态系统类自然保护区为例介绍了模型的具体运用,并证实了模型的合理性,从而为实现此类保护区的可持续发展提供新的战略思想. 相似文献
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L. Zheng B. Sun Y. Chen T. Li S. Mao S. Zhu H. Wang Y. Zhang M. Lei Y. Zhao 《Materials Today Chemistry》2018
Using biomaterial-constructed resistive switching memory devices has attracted great attention for the potential application in advanced electronic components because of their variety of advantages, such as low cost, sustainability, environment-friendly, and so on. In this work, after a series of treatments, an edible mushroom as an intermediate insulating material was assembled into an Ag/biofilm/metal structure, in which the metals such as Al, Cu, Ag, and Ti were chosen as the bottom electrode to explore in-depth physical mechanisms. The transmission mechanism of resistive switching memory behavior in an Ag/biofilm/metal device was studied in detail. It was found that the redox of hydroxyl-assisted Ag filaments could be easily formed on an inactive metal bottom electrode through the mushroom film by redox reaction under applied voltage. This work provides an ingenious potential application in wearable, flexible, sustainable, and environment-friendly biologically resistive random-access memories. 相似文献