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71.
The photoluminescence (PL) properties of ZrO2 have been measured at different temperatures between 7 and 300 K, using various kinds of ZrO2 specimens: bulk crystal melt-grown by a large solar furnace, thermally oxidized zirconium plate (ZrO2 film crystal on Zr ) and nanocrystals (surface area: 35–45m2/g, diameter: 20–30 nm). The results clarify the deep and shallow energy level structures in the energy gap. Reversible UV-laser-light-induced spectral changes are observed for all of the specimens in different specimen-atmospheres (vacuum and O2 gas). The results elucidate the defect-effects of the PL properties and the PL enhancement mechanism in ZrO2 nanocrystals. 相似文献
72.
Ji‐Xin Tian Can Peng Lei Xu Yuan Tian Zun‐Jian Zhang 《Biomedical chromatography : BMC》2013,27(6):775-783
In this report, the in vitro metabolism of Strychnos alkaloids was investigated using liquid chromatography/high‐resolution mass spectrometry for the first time. Strychnine and brucine were selected as model compounds to determine the universal biotransformations of the Strychnos alkaloids in rat liver microsomes. The incubation mixtures were separated by a bidentate‐C18 column, and then analyzed by on‐line ion trap/time‐of‐flight mass spectrometry. With the assistance of mass defect filtering technique, full‐scan accurate mass datasets were processed for the discovery of the related metabolites. The structural elucidations of these metabolites were achieved by comparing the changes in accurate molecular masses, calculating chemical component using Formula Predictor software and defining sites of biotransformation based upon accurate MSn spectral information. As a result, 31 metabolites were identified, of which 26 metabolites were reported for the first time. These biotransformations included hydroxylation, N‐oxidation, epoxidation, methylation, dehydrogenation, de‐methoxylation, O‐demethylation, as well as hydrolysis reactions. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
73.
基于量子化学密度泛函理论和过渡态理论研究了含酮基团对煤焦异相还原NO的影响及其产物发生氧脱附的微观反应机理。计算结果表明,NO更易于吸附在含酮基团煤焦表面。椅形含酮基团强化了煤焦异相还原NO;锯齿形含酮煤焦表面与NO异相反应决速步能垒值(495.45 kJ/mol)大于锯齿形纯碳基煤焦表面与NO决速步能垒值(331.32 kJ/mol),基于锯齿形含酮煤焦模型中的氧浓度不在利于NO还原的范围内而不易于NO的还原。中间产物P1在无CO存在情况下,较纯碳基煤焦表面更易于发生氧脱附而产生表面缺陷;在CO存在条件下,含酮煤焦表面为氧脱附过程提供自由活性位点,降低了过程能垒消耗。 相似文献
74.
The 558-type line defect is introduced into zigzag-edged BN nanoribbons (ZBNNRs), similar to that be found in graphene, and the structural, electronic, and magnetic properties for such defective ZBNNRs are investigated systematically. It shows that they are highly stable. In the nonmagnetic state, the metallic property of ZBNNRs remains unchanged regardless of the defect positions, but different defect positions give rise to different influences on the total DOS and PDOS at the Fermi level. Interestingly, in the magnetic state, the thermal stability of magnetism is enhanced greatly when the line defect appears at most positions, even comparable with room temperature. When the line defect position shifts from the B-edge to the N-edge, the transition from the half-metal to the magnetic semiconductor or spin unpolarized semiconductor is induced. And also, the response of defect ribbons to an in-plane transverse electric field is essentially different from defect-free ribbons, and the half-metallic feature can be enhanced by an electric field for the line defect introduced into certain positions in a ribbon. 相似文献
75.
Metabolite identification of the antimalarial piperaquine in vivo using liquid chromatography–high‐resolution mass spectrometry in combination with multiple data‐mining tools in tandem
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Aijuan Yang Meitong Zang Huixiang Liu Peihong Fan Jie Xing 《Biomedical chromatography : BMC》2016,30(8):1324-1330
Artemisinin‐based combination therapy is widely used for the treatment of uncomplicated Plasmodium falciparum malaria, and piperaquine (PQ) is one of important partner drugs. The pharmacokinetics of PQ is characterized by a low clearance and a large volume of distribution; however, metabolism of PQ has not been thoroughly investigated. In this work, the metabolite profiling of PQ in human and rat was studied using liquid chromatography tandem high‐resolution LTQ‐Orbitrap mass spectrometry (HRMS). The biological samples were pretreated by solid‐phase extraction. Data processes were carried out using multiple data‐mining techniques in tandem, i.e., isotope pattern filter followed by mass defect filter. A total of six metabolites (M1–M6) were identified for PQ in human (plasma and urine) and rat (plasma, urine and bile). Three reported metabolites were also found in this study, which included N‐oxidation (M1, M2) and carboxylic products (M3). The subsequent N‐oxidation of M3 resulted in a new metabolite M4 detected in urine and bile samples. A new metabolic pathway N‐dealkylation was found for PQ in human and rat, leading to two new metabolites (M5 and M6). This study demonstrated that LC‐HRMSn in combination with multiple data‐mining techniques in tandem can be a valuable analytical strategy for rapid metabolite profiling of drugs. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
76.
Abstract A non-destructive test method of a small defect (a dust particle or an air bubble) in a strongly confined planar waveguide is demonstrated in this work. Based on strong resonances between the small defect and some special incident wavelengths, an accurate reconstruction of the defect parameters can quickly be obtained from our previous numerical method. An example is given to verify the validity of the present measurement method. 相似文献
77.
Dr. Liangqi Gui Xiaoyun Miao Chengjun Lei Kailin Wang Dr. Wei Zhou Dr. Beibei He Prof. Qing Wang Dr. Ling Zhao 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(47):11007-11014
Implementing sustainable energy conversion and storage technologies is highly reliant on crucial oxygen electrocatalysis, such as the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). However, the pursuit of low cost, energetic efficient and robust bifunctional catalysts for OER and ORR remains a great challenge. Herein, the novel Na-ion-deficient Na2−xCoP2O7 catalysts are proposed to efficiently electrocatalyze OER and ORR in alkaline solution. The engineering of Na-ion deficiency can tune the electronic structure of Co, and thus tailor the intrinsically electrocatalytic performance. Among the sodium cobalt phosphate catalysts, the Na1.95CoP2O7 (NCPO5) catalyst exhibits the lowest ΔE (EJ10,OER−EJ−1,ORR) of only 0.86 V, which favorably outperforms most of the reported non-noble metal catalysts. Moreover, the Na-ion deficiency can stabilize the phase structure and morphology of NCPO5 during the OER and ORR processes. This study highlights the Na-ion deficient Na2−xCoP2O7 as a promising class of low-cost, highly active and robust bifunctional catalysts for OER and ORR. 相似文献
78.
Mengjiao Li Feng-Shou Yang Hung-Chang Hsu Wan-Hsin Chen Chia Nung Kuo Jiann-Yeu Chen Shao-Heng Yang Ting-Hsun Yang Che-Yi Lin Yi Chou Mu-Pai Lee Yuan-Ming Chang Yung-Cheng Yang Ko-Chun Lee Yi-Chia Chou Chen-Hsin Lien Chun-Liang Lin Ya-Ping Chiu Chin Shan Lue Shu-Ping Lin Yen-Fu Lin 《Advanced functional materials》2021,31(5):2007587
Defect engineering represents a significant approach for atomically thick 2D semiconductor material development to explore the unique material properties and functions. Doping-induced conversion of conductive polarity is particularly beneficial for optimizing the integration of layered electronics. Here, controllable doping behavior in palladium diselenide (PdSe2) transistor is demonstrated by manipulating its adatom-vacancy groups. The underlying mechanisms, which originate from reversible adsorption/desorption of oxygen clusters near selenide vacancy defects, are investigated systematically via their dynamic charge transfer characteristics and scanning tunneling microscope analysis. The modulated doping effect allows the PdSe2 transistor to emulate the essential characteristics of photo nociceptor on a device level, including firing signal threshold and sensitization. Interestingly, electrostatic gating, acting as a neuromodulator, can regulate the adaptive modes in nociceptor to improve its adaptability and perceptibility to handle different danger levels. An integrated artificial nociceptor array is also designed to execute unique image processing functions, which suggests a new perspective for extension of the promise of defect engineered 2D electronics in simplified sensory systems toward use in advanced humanoid robots and artificial visual sensors. 相似文献
79.
We develop a variational optimization method for crystal analysis in atomic resolution images, which uses information from a 2D synchrosqueezed transform (SST) as input. The synchrosqueezed transform is applied to extract initial information from atomic crystal images: crystal defects, rotations and the gradient of elastic deformation. The deformation gradient estimate is then improved outside the identified defect region via a variational approach, to obtain more robust results agreeing better with the physical constraints. The variational model is optimized by a nonlinear projected conjugate gradient method. Both examples of images from computer simulations and imaging experiments are analyzed, with results demonstrating the effectiveness of the proposed method. 相似文献
80.
The secondary radiation after resonant excitation of F center and its linear polarization P correlated to the polarization of resonant light have been measured for five alkali halides at low temperatures. In KC1, the spectrum of P over the whole Stokes region is divided into three successive regions, the depolarization range at the one-phonon Raman scattering, the near plateau range, and the depolarization range down to vanishing. The former two have common relevance to resonant energy and symmetries of coupled phonons. These relevances are interpreted adopting a configuration coordinate model for 2s- and 2p-like excited states. 相似文献