摘要：MnO2/carbon nanocomposites with hierarchical pore structure and controllable MnO2 loading have been synthesized using a self-limiting growth method. This was achieved by the redox reactions of KMnO4 with sacrificed carbon substrates that contain hierarchical pores. The unique pore structure allows the synthesis of nanocomposites with tunable MnO2 loading up to 83 wt.%. The specific capacitance of the nanocomposites increased with the MnO2 loading; the conductivity measured by electrochemical impedance spectroscopy, on the other hand, decreased with increasing MnO2 loading. Optimization of the MnO2 loading resulted in nanocomposites with high specific capacitance and excellent rate capability. This work provides important fundamental understanding which will facilitate the design and fabrication of high-performance supercapacitor materials for a large variety of applications.

摘要：Highly active and low-cost catalysts for electrochemical reactions such as the hydrogen evolution reaction （HER） are crucial for the development of efficient energy conversion and storage technologies. Theoretical simulations have been instrumental in revealing the correlations between the electronic structure of materials and their catalytic activity, and guide the prediction and development of improved catalysts. However, difficulties in accurately engineering the desired atomic sites lead to challenges in making direct comparisons between experi- mental and theoretical results. In MoS2, the Mo-edge has been demonstrated to be active for HER whereas the S-edge is inert. Using a computational descriptor- based approach, we predict that by incorporating transition metal atoms （Fe, Co, Ni, or Cu） the S-edge site should also become HER active. Vertically standing, edge-terminated MoS2 nanofilms provide a well-defined model system for verifying these predictions. The transition metal doped MoS2 nanofilms show an increase in exchange current densities by at least two-fold, in agreement with the theoretical calculations. This work opens up further opportunities for improving electrochemical catalysts by incorporating promoters into particular atomic sites, and for using well-defined systems in order to understand the origin of the promotion effects.

摘要：The ability to fine-tune band gap and band inversion in topological materials is highly desirable for the development of novel functional devices. Here we propose that the electronic properties of free-standing nanomernbranes of the topological crystalline insulators （TCI） SnTe and Pb1-xSnx（Se,Te） are highly tunable by engineering elastic strain and membrane thickness, resulting in tunable band gap and giant piezoconductivity. Membrane thickness governs the hybridization of topological electronic states on opposite surfaces, while elastic strain can further modulate the hybridization strength by controlling the penetration length of surface states. We propose a frequency-resolved infrared photodetector using force-concentration induced inhomogeneous elastic strain in TCI nanomembranes with spatially varying width. The predicted tunable band gap accompanied by strong spin-textured electronic states will open new avenues for fabricating piezoresistive devices, infrared detectors and energy-efficient electronic and spintronic devices based on TCI nanomembrane.

摘要：The Advanced Photon Source （APS） at Argonne National Laboratory is considering the development of a superconducting linac-based fourth-generation hard X-ray source to meet future scientific needs of the hard X-ray user community. This work specifically focuses on the design of an optimized 5-cell superconducting radio-frequency structure well suited for a high-energy, high-beam-current energy recovery linac. The cavity design parameters are based on the APS storage ring nominal 7 GeV and 100 mA beam operation. A high-current 5-cell cw superconducting cavity operating at 1.4 GHz has been designed. In order to achieve a high current, the accelerating cavity shape has been optimized and large end-cell beam pipes have been adopted. The beam break-up threshold of the cavity has been estimated using the code TDBBU, which predicts a high threshold beam current for a 7 GeV energy recovery linac model. A copper prototype cavity has been fabricated that uses half-cell modules, initially assembled by clamping the cells together.

摘要：Three "double-cable" conjugated polymers with thienopyrroledione-based backbone and perylene bisimide as side units were designed as electron acceptor for polymer-polymer solar cells. The polymers show broad absorption spectra and low-lying frontier energy levels due to both aromatic backbone and side units. The new double-cable polymers can be used as electron acceptor to combine with several electron donors, in which power conversion efficiencies above 3% could be achieved.

摘要：An account of recent work on supported single‐atom catalyst design is given here for reactions as diverse as the low‐temperature water‐gas shift,methanol steam reforming,selective ethanol dehydrogenation,and selective hydrogenation of alkynes and *** is of fundamental interest to investigate the intrinsic activity and selectivity of the active metal atom site and compare them to the properties of the corresponding metal nanoparticles and sub‐nm *** is also important to understand what constitutes a stable active metal atom site in the various reaction environments,and maximize their loadings to allow us to design robust catalysts for industrial *** activity and stability studies,ideally following the evolution of the active site as a function of catalyst treatment in real time are *** characterization methods with atomic resolution will play a key role here and will be used to guide the design of new catalysts.

摘要：Cerium oxide(ceria)plays an important and fascinating role in heterogeneous catalysis as illustrated by its versatile use as a catalyst,a catalyst support,or a promotor in various oxidation and reduction *** to these reactions is the rich defect chemistry,facile redox capability,and unusual acid-base properties of *** the unique redox and acid-base properties of ceria is essential to build the structure-catalysis relationship so that improved catalytic functions can be achieved for ceria-based *** the characterization toolbox,spectroscopic approach indisputably stands out for its unparalleled power in offering chemical insights into the surface properties of ceria at atomic and molecular *** this review,we summarize advances in revealing the redox and acid-base properties of ceria via a variety of spectroscopic methods including optical,X-ray,neutron,electronic and nuclear *** direct spectroscopy characterization and its coupling with probe molecules are analyzed to illustrate how the nature,strength and density of different surface sites are influenced by the pretreatment,the morphology and size of ceria *** directions in taking advantage of in situ/operando spectroscopy for better understanding the catalysis of ceria-based materials are proposed in the summary and outlook section.

摘要：简要总结了我们在C=C及C=O双键低温加氢双金属催化剂方面的最新研究成果.首先,我们以环己烯加氢为探针反应,证明了平行使用多种研究手段的重要性,包括单晶表面的基础研究与DFT计算,多晶表面的合成与表征,负载型催化剂的制备与性能测试等.其次,总结了双金属催化剂在其他加氢反应,如丙烯醛C=O双键的选择性加氢,苯的低温加氢,以及乙炔的选择性加氢等反应中的应用.最后,讨论了利用金属碳化物代替贵金属Pt以减少双金属催化剂中Pt用量的可能性.

摘要：该文提出了一种强化自适应策略的学习矢量量化(Enhanced Learning Vector Quantization,ELVQ)算法,并设计了基于SOM(Self-Organizing Map)-LVQ模型的故障分类方法,用于实现宽参数偏移的模拟电路多故障诊断。该文算法具有两方面的优势:一方面利用获胜神经元数目的自适应,均衡了神经元的获胜概率;另一方面根据样本分类结果计算作用因子修正神经元的权值,增强了类别边界决策性能。仿真结果表明,所提出的算法具有收敛速度快,分类误差小等特点。

摘要：Peptide inhibition of the interactions of the tumor suppressor protein P53 with its negative regulators MDM2 and MDMX activates P53 in vitro and in vivo,representing a viable therapeutic strategy for cancer *** phage display techniques,we previously identified a potent peptide activator of P53,termed PMI(TSFAEYWNLLSP),with binding affinities for both MDM2 and MDMX in the low nanomolar concentration *** we report an ultrahigh affinity,dual-specificity peptide antagonist of MDM2 and MDMX obtained through systematic mutational analysis and additivitybased molecular *** assays of over 100 peptide analogs of PMI using surface plasmon resonance and fluorescence polarization techniques yielded a dodecameric peptide termed PMI-M3(LTFLEYWAQLMQ)that bound to MDM2 and MDMX with K_(d)values in the low picomolar concentration range as verified by isothermal titration ***-crystal structures of MDM2 and of MDMX in complex with PMI-M3 were solved at 1.65 and 3.0 A resolution,*** to PMI,PMI-M3 occupied the P53-binding pocket of MDM2/MDMX,which was dominated energetically by intermolecular interactions involving Phe3,Tyr6,Trp7,and Leu *** differences in binding between PMI-M3 and PMI were observed at other positions such as Leu4 and Met11 with MDM2,and Leu1 and Met11 with MDMX,collectively contributing to a significantly enhanced binding affinity of PMI-M3 for both *** adding lysine residues to both ends of PMI and PMI-M3 to improve their cellular uptake,we obtained modified peptides termed PMI-2K(KTSFAEYWNLLSPK)and M3-2K(KLTFLEYWAQLMQK).Compared with PMI-2K,M3-2K exhibited significantly improved antitumor activities in vitro and in vivo in a P53-dependent *** super-strong peptide inhibitor of the P53-MDM2/MDMX interactions may become,in its own right,a powerful lead compound for anticancer drug development,and can aid molecular design of other classes of P53 activators as well for anticancer therapy.