摘要：The development of highly active DFT catalysts for an electrocatalytic N_(2)reduction reaction(NRR)under mild conditions is a difficult *** this study,a series of atom‐pair catalysts(APCs)for an NRR were fabricated using transition‐metal(TM)atoms(TM=Sc−Zn)doped into g‐CN *** electrochemical mechanism of APCs for an NRR has been reported by well‐defined density functional theory *** calculated limiting potentials were−0.47 and−0.78 V for the Fe_(2)@CN and Co_(2)@CN catalysts,*** to its high suppression of hydrogen evolution reactions,Co_(2)@CN is a superior electrocatalytic material for a N_(2)*** Fe_(2)@CN may be a strongly attractive material for an NRR with a relatively low overpotential after an improvement in the *** two‐way charge transfer affirmed the donation‐acceptance procedure between N_(2)and Fe_(2)@CN or Co_(2)@CN,which play a crucial role in the activation of inert N≡N *** study provides an in‐depth investigation into atom‐pair catalysts and will open up new avenues for highly efficient g‐CN‐based nanostructures for an NRR.

摘要：长寿命溶解氧海水电池是深远海观测能源网络的重要组成单元,但海水贫氧复杂环境对设计高性能氧还原催化剂提出了重要挑战.本文以酞菁铁为模型催化剂,通过理论计算与实验验证,提出了活性位点电子轴向拉伸可大幅提升催化剂在极端贫氧环境中的氧还原活性和稳定性.该研究为构建高性能海水电池提供了材料学解决方案,同时为极端环境下催化剂的变革性设计提供了新的思路.

摘要：Inhibition of VEGFR-2 signaling pathway has already become one of the most promising approaches for the treatment of *** this study,we describe the design,synthesis,and biological evaluation of a series of O-linked indoles as potent inhibitors of *** these compounds,18 showed significant anti-angiogenesis activities via VEGFR-2 in enzymatic proliferation assays,with IC50 value of3.8 nmol/L Kinase selectivity profiling revealed that 18 was a multitargeted inhibitor,and it also exhibited good potency against VEGFR-1,PDCFR-α and β.

摘要：Alkaline water electrolysis(AWE)is the most mature technology for hydrogen production by water *** water electrolyzer consists of multiple electrolysis cells,and a single cell consists of a diaphragm,electrodes,bipolar plates and end plates,*** existing industrial bipolar plate channel is concave-convex structure,which is manufactured by complicated and high-cost mold *** structure still results in uneven electrolyte flow and low current density in the electrolytic cell,further increasing in energy consumption and cost of ***,in this article,the electrochemical and flow model is firstly constructed,based on the existing industrial concave and convex flow channel structure of bipolar plate,to study the current density,electrolyte flow and bubble distribution in the electrolysis *** reliability of the model was verified by comparison with experimental data in *** which,the electrochemical current density affects the bubble yield,on the other hand,the generated bubbles cover the electrode surface,affecting the active specific surface area and ohmic resistance,which in turn affects the electrochemical *** result indicates that the flow velocity near the bottom of the concave ball approaches zero,while the flow velocity on the convex ball surface is significantly ***,vortices are observed within the flow channel structure,leading to an uneven distribution of ***,modelling is used to optimize the bipolar plate structure of AWE by simulating the electrochemistry and fluid flow performances of four kinds of structures,namely,concave and convex,rhombus,wedge and expanded mesh,in the bipolar plate of alkaline water *** results show that the expanded mesh channel structure has the largest current density of 3330 A/m^(2)and electrolyte flow velocity of 0.507 m/s in the electrolytic *** the same current density,the electrolytic cell with the expanded mesh runner st

摘要：Hypoxia severely impedes the therapeutic efficacies of tumor chemotherapy, radiotherapy and conventional photodynamic therapy(type Ⅱ PDT). Herein, we proposed a nonplanar near-infrared(NIR)-absorbing hyperthermia and superoxide radical(O^(-)_(2)) photogenerator(TB) against hypoxic tumors. TB particularly possessed a favorable O^(-)_(2) generation capability under 808 nm laser irradiation with the donoracceptor-donor(D-A-D) molecular structure. Moreover, owing to molecular rotation, potent hyperthermia was realized under continuous laser irradiation. For the usage of hypoxic tumor treatment, TB was encapsulated by a block copolymer,poly(ethylene glycol)-b-poly(latic acid)(PEG_(45)-b-PLA_(24)), to fabricate phototheranostic nanoparticles(TB NPs). Due to the twisted molecular structure and the shielding effect of long alkyl chains, the π-π stacking-induced quenching of O^(-)_(2) could be reduced after the fabrication of nano-assemblies. Significantly, TB NPs exhibited satisfactory O^(-)_(2) generation for type I PDT and a simultaneously distinct photothermal conversion efficiency(PCE, 62%) for photothermal therapy(PTT)to combat hypoxic tumor cells. Moreover, the high PCE endowed TB NPs with high-performance photoacoustic(PA)and photothermal imaging capability. In vivo experiments demonstrated that TB NPs possessed an outstanding phototherapeutic efficacy for eradicating hypoxic tumors. This study established a novel approach for constructing oxygenindependent phototherapeutic reagent against hypoxic tumors.

摘要：Hollow metal-organic frameworks(MOFs)and their derivatives have attracted more and more attention due to their high specific surface area and perfect morphological structure,which determine their large potential application in energy storage and catalysis ***,few researchers have carried out further modification on the outer shell of hollow MOFs,such as the perforation modification,which will endow hollow nanomaterials derived from MOFs with *** this paper,hollow MOFs of MIL-53(Fe)with perforated outer surface are successfully synthesized by using SiO2 nanospheres as the template via a self-assembly process induced by the coordination *** tightly packed mesopore structure makes the carbon outer shell of MOFs thinner,thus realizing the in-situ transformation from MOFs to hollow Fe3 O4/carbon,which exhibits perfect capacity approaching 1270 mA h g-1 even after 200 cycles at 0.1 A g-1,as an anode material in lithium ion batteries(LIBs)*** research provides a new strategy for the design and preparation of MOFs and their derivatives with multifunctionality for the energy applications.

摘要：Developing efficient platinum(Pt)-based electrocatalysts is enormously significant for fuel ***,we report an integrated electrocatalyst of ultralow-Pt alloy encapsulated into nitrogen-doped nanocarbon architecture for efficient oxygen reduction *** hybrid Pt-based catalyst achieves a mass activity of 3.46 A mg^(-1)_(pt)the potential of 0.9 V *** with a negligible stability decay after 10,000 *** importantly,this half-cell activity can be expressed at full cell level with a high Pt utilization of 10.22 W mg^(-1)_(Pt cathode)and remarkable durability after 30,000 cycles in *** and theoretical investigations reveal that a highly strained Pt structure with an optimal Pt-0 binding energy is induced by the incorporation of Co/Ni into Pt lattice,which would account for the improved reaction *** synergistic catalysis due to nitrogen-doped nanocarbon architecture and active Pt component is responsible for the enhanced catalytic ***,the strong metal-support interaction and optimized hydrophilic properties of nanocarbon matrix facilitate efficient mass transport and water *** work may provide significant insights in designing the low-Pt integrated electrocatalysts for fuel cells and beyond.

摘要：Dye-sensitized solar cells （DSSCs） cannot be developed without the research on sensitizers. As the key of light harvesting and electron generation, thousands of sensitizers have been designed for the application in DSSC devices. Among them, organic sensitizers have drawn a lot of attention because of the flexible molecular design, easy synthesis and good photovoltaic performance. Recently, new record photovoltaic conversion efficiencies of 11.5% for DSSCs with iodide electrolyte and 14.3% for DSSCs with cobalt electrolyte and co-sensitization have been achieved with organic sensitizers. Here we focus on the donor design and modification of organic sensitizers. Several useful strategies and corresponding typical examples are presented.

摘要：In silico modeling and analysis of small molecules substantially accelerates the process of drug development. Representing and understanding molecules is the fundamental step for various in silico molecular analysis tasks. Traditionally, these molecular analysis tasks have been investigated individually and separately.

摘要：In situ studies of catalysts play valuable roles in observing phase transformation, understanding the corresponding surface chemistry and the mechanism of the reaction. In this paper, ceria promoted cobalt oxide was prepared by the calcination method and investigated for the CO oxidation. The microstructure and morphology of CeO2-Co3O4 were investigated by the Scanning Electron Microscope, High-resolution transmission electron microscopy, Raman and X-ray photoelectron spectroscopy characterization. The effect of CeO2 doping on Co3O4 for CO oxidation was characterized by in situ X-ray Diffraction (in situ XRD) and in situ diffuse reflectance infrared Fourier transform spectroscopy (in situ DRIFTS). In situ XRD was carried out under H2 atmosphere to evaluate the redox property of catalysts. The results indicated that the ceria doping can enhance the reducibility of Co2+ and promote the Co3+-Co2+-Co3+ cycle, owing to the oxygen replenish property of CeO2. Furthermore, adsorbed carbonate species on the surface of CeO2-Co3O4 were investigated by in situ-DRIFTS experiment. It was turned out that carbonate species on ceria promoted cobalt oxide catalysts showed different IR peaks compared with pure cobalt oxide. The carbonate species on ceria promoted catalyst are more active, and similar to free state carbonate species with weak bonding to catalyst surface, which can effectively inhibit catalyst inactivation. This study revealed the mechanism of ceria promoting CO oxidation over cobalt oxide, which will provide theoretical support for the design of efficient CO oxidation catalysts.