摘要：In this work, epitaxial growth of LaMnO3 thin films on different substrates using pulsed laser deposition under tensile and compressive strain was studied. The intrinsic exchange bias effect was observed in the single A-type antiferromagnetic LaMnO3 films no matter whether the tensile or compressive strain was supplied by the substrates. Due to the lattice mismatch between the film and different substrates, the intense strain can induce MnO6 octahedral rotation in the bottom region of the film neighboring the substrate, which leads to the distortion of MnO6 octahedron and the net magnetic behavior. However, the upper part maintains the original A-type antiferromagnetic order due to strain relaxation. The exchange bias effect in single films is attributed to the coupling between the bottom canted magnetic part and the upper antiferromagnetic region. The observation of exchange bias in single films on different substrates enables the emergence of a new class of biasing components in spintronics, which are based on strain-engineering.

摘要：The typical Haber technical process for industrial NH_(3)production involves plenty of energy-consumption and large quantities of greenhouse gas *** contrast,electrochemical N_(2)reduction proffers environment-friendly and energy-efficient avenues to synthesize NH_(3)at mild conditions but demands efficient electrocatalysts for the N_(2)reduction reaction(NRR).Herein we report for the first time that commercial indium-tin oxide glass(ITO/G)can be used as a catalyst electrode toward artificial N_(2)fixation,as it demonstrates excellent selectivity at mild *** ITO/G delivers excellent NRR performance with a NH_(3)yield of 1.06×10^(-10) mol s^(-1) cm^(-2) and a faradaic efficiency of 6.17%at-0.40 V versus the reversible hydrogen electrode(RHE)in 0.5 M ***,the ITO/G also possesses good electrochemical stability and ***,the possible reaction mechanism for the NRR on the ITO catalysts was explored using first-principles calculations.

摘要：在电解水制氢过程中,为了在低电位下获得超高电流密度,其关键在于打破氧生成反应的标度关系.本文中,我们设计了一种新型异质界面功能化的NiFe(OH)_(x)/Ni_(3)S_(2)电催化剂,成功地规避了析氧反应(OER)的标度关系,使ΔGHOO*-ΔGHO*的差值从3.20 eV降低到2.38 eV.所制备的NiFe(OH)_(x)/Ni_(3)S_(2)电催化剂仅需要310 mV的过电位即可获得2000 mA cm^(-2)的超高电流密度, Tafel斜率仅为20.8 mV dec^(-1).此外,在1000 mA cm^(-2)的电流密度下,稳定运行100小时后无明显的活性损失,该性能优于目前报道的OER催化剂.进一步利用密度泛函理论计算和实验结果揭示了并联催化作用机制,发现多种中间体吸附能均一化能够优化OER反应路径,从而提升超高电流密度下的OER催化性能.本文的研究结果对开发工业级高性能水分解电催化剂具有重要的指导意义.

摘要：Large Hollow nanoparticulate aggregates（LHNAs） based on albumin nanoparticles is a promising technology for developing dry powder inhaler（DPI） with good aerodynamic properties in order to provide a new drug delivery system（DDS） for the treatment of lung disease. Improved understanding of molecular interactions could lead to prepare the DDS rationally. Therefore, this investigation utilized computations and experiments to reveal the mechanisms of budesonide（BUD） interactions with bovine serum albumin（BSA） at the molecular level. The molecular dynamics（MD） simulation revealed that there were three critical stable binding sites of BUD on BSA（P1, P2, P3） mainly by hydrophobic interaction and hydrogen bond. The energy decomposition of each residue to the whole BUD-BSA complex system in P1-P3 showed that nonpolar residues in or around the binding site played an important role in the binding of BUD to BSA. The molar ratio was close to 3 in preparations in drug-loading efficiency experiment, which was confirmed to the simulation results. The details of the binding sites from computation provided a guideline for the design of the BSA nanoparticles carrying BUD, which was prepared successfully at last. Combination of the MD simulation and experiment as well as the mechanism of the molecular interaction provided a solid theoretical basis for the preparation of BSA-LHNAs for DPI in the future.

摘要：激活环状GMP-AMP合成酶-干扰素基因刺激因子(cGAS-STING)通路可以有效启动抗肿瘤免疫,但如何特异性地激活STING通路仍是一个巨大的挑战.本文设计了一种铁死亡触发肿瘤细胞线粒体DNA释放,用于激活STING通路的肿瘤免疫治疗纳米平台(命名为HBMn-FA).一方面,HBMn-FA介导的铁死亡可以诱导肿瘤细胞中活性氧(ROS)水平急剧升高,引起线粒体氧化应激,释放内源性信号分子-线粒体DNA,并在Mn^(2+)的协同作用下特异性启动cGAS-STING通路.另一方面,HBMn-FA也可以造成肿瘤细胞死亡,并释放死亡肿瘤细胞碎片中的胞质双链DNA(dsDNA)进一步激活抗原提呈细胞(如DC细胞)中的cGAS-STING通路.通过建立铁死亡和cGAS-STING通路之间的连接可以快速启动全身抗肿瘤免疫响应,并增强免疫检查点疗法,从而抑制局部和转移性肿瘤的生长.

摘要：High-entropy alloys(HEAs)have been widely studied due to their unconventional compositions and unique physicochemical properties for various ***,for the first time,we propose a surface strain strategy to tune the electrocatalytic activity of HEAs for methanol oxidation reaction(MOR).High-resolution aberration-corrected scanning transmission electron microscopy(STEM)and elemental mapping demonstrate both uniform atomic dispersion and the formation of a face-centered cubic(FCC)crystalline structure in Pt Fe Co Ni Cu *** HEAs obtained by heat treatment at 700℃(HEA-700)exhibit 0.94%compressive strain compared with that obtained at 400℃(HEA-400).As expected,the specific activity and mass activity of HEA-700 is higher than that of HEA-400 and most of the state-of-the-art *** enhanced MOR activity can be attributed to a shorter Pt–Pt bond distance in HEA-700 resulting from compressive *** nonprecious metal atoms in the core could generate compressive strain and down shift d-band centers via electron transfer to surface Pt *** work presents a new perspective for the design of high-performance HEAs electrocatalysts.

摘要：Charge separation and transformation are some of the key requirements for high-efficiency photocatalysis. The photocatalytic reaction mechanism provides a guideline for the development and commercialization of high-efficiency photocatalysts. In this study, we designed and favorably synthesized BMO@BOC heterojunctions via a facile solvothermal route and applied the heat treatment method for application in high-efficiency photocatalytic NO removal. More importantly, both continuous stream and intermittent stream methods with in situ diffuse reflectance infrared Fourier transform spectroscopy were applied to intuitively and dynamically investigate the adsorption process and oxidation process of NO removal over the photocatalyst surface. The intermediate products(NO-, NO2-, and NO2) were explicitly detected in both the adsorption process and oxidation process, whilst the final product(NO3-) appeared only in the oxidation process, owing to the separation, migration, and conversion of photoinduced electron-hole pairs.

摘要：Designing and constructing bifunctional electrocatalysts with high efficiency,high stability and low cost for overall water splitting to produce clean hydrogen fuel is attractive but highly *** we constructed puffed quaternary FexCoyNi1-x-yP nanoarrays as bifunctional electrodes for robust overall water *** iron was used as the modulator to manipulate the electron density of NiCoP nanoarray,which could increase the positive charges of metal(Ni and Co)and P *** resultant electronic structure of FexCoyNi1-x-yP was supposed to balance the adsorption and desorption of H and accelerate the oxygen evolution reaction(OER)***,the morphological structure of FexCoyNi1-x-yP was modulated through the kinetically controlled alkaline etching by using the amphoteric features of initial FeCoNi hydroxide *** resultant puffed structure has rich porosity,cavity and defects,which benefit the exposure of more active sites and the transport of mass/*** a result,the cell integrated with the puffed quaternary FexCoyNi1-x-yP nanoarrays as both the cathode and anode only requires the overpotentials of 25 and 230 mV for hydrogen evolution reaction(HER)and OER at the current density of 10 mA cm^-2 in alkaline media and a cell voltage of 1.48 V to drive the overall water ***,the puffed FexCoyNi1-x-yP demonstrates remarkable durability for continuous electrolysis even at a large current density of 240 mA cm^-2.

摘要：Alloyed nanoparticles with core-shell structures provide a favorable model to modulate interfacial interaction and surface structures at the atomic level,which is important for designing electrocatalysts with high activity and ***,core-shell structured Pd3M@Pt/C nanoparticles with binary PdM alloy cores(M=Fe,Ni,and Co)and a monolayer Pt shell were successfully synthesized with diverse *** these,Pd3Fe@Pt/C exhibited the best oxygen reduction reaction catalytic performance,roughly 5.4 times more than that of the commercial Pt/C catalyst used as *** significantly enhanced activity is attributed to the combined effects of strain engineering,interfacial electron transfer,and improved Pt *** functional theory simulations and extended X-ray absorption fine structure analysis revealed that engineering the alloy core with moderate lattice mismatch and alloy composition(Pd3Fe)optimizes the surface oxygen adsorption energy,thereby rendering excellent electrocatalytic *** researches may use this study as a guide on the construction of highly effective core-shell electrocatalysts for various energy conversions and other applications.

摘要：Thanks to the fast improvement of the computing power and the rapid development of the computational chemistry and biology,the computer-aided drug design techniques have been successfully applied in almost every stage of the drug discovery and development pipeline to speed up the process of research and reduce the cost and risk related to preclinical and clinical *** to the development of machine learning theory and the accumulation of pharmacological data, the artificial intelligence(AI) technology, as a powerful data mining tool, has cut a figure in various fields of the drug design, such as virtual screening,activity scoring, quantitative structure-activity relationship(QSAR) analysis, de novo drug design, and in silico evaluation of absorption, distribution, metabolism, excretion and toxicity(ADME/T) properties. Although it is still challenging to provide a physical explanation of the AI-based models, it indeed has been acting as a great power to help manipulating the drug discovery through the versatile frameworks. Recently, due to the strong generalization ability and powerful feature extraction capability,deep learning methods have been employed in predicting the molecular properties as well as generating the desired molecules,which will further promote the application of AI technologies in the field of drug design.