The impact of the molecular adsorption of CO2, CO and NO on the stability of oxygen vacancies at the anatase TiO2 (101) surface is studied through first-principles calculations. Our findings reveal that the adsorption of CO2, CO, and NO stabilizes the surface oxygen vacancy relative to the subsurface vacancy, with total energies being 0.08 eV, 0.32 eV, and 1.58 eV lower, respectively. This suggests that the adsorption of these molecules can thermodynamically reverse the relative stability between the surface and subsurface oxygen vacancies, with the surface oxygen vacancy surface becoming the most stable. Additionally, we investigate the kinetic effects of oxygen vacancy interactions with small molecules. The diffusion barriers for oxygen vacancies on surfaces with adsorbed CO2 and CO are found to be 0.68 eV and 0.36 eV, respectively—significantly lower than the diffusion barriers on the clean surface by 0.16 eV and 0.50 eV, respectively. These results suggest that CO adsorption can effectively promote the diffusion of oxygen vacancies. Overall, this study highlights the crucial role of molecular adsorption in modulating the stability and interaction of oxygen vacancies on the anatase TiO2 (101) surface, providing insights into the photocatalytic activity of this material.

Semiconductor-ionic fuel cells (SIFCs) offer a promising pathway to reduce the operating temperature of solid oxide fuel cells. In this work, composite electrolytes consisting of wide-bandgap semiconductor ZnO and ionic conductor Ce₀.₈Sm₀.₁₆Gd₀.₀₄O₂₋ δ (SGDC) were prepared via a solid-state reaction method and systematically evaluated for SIFC applications. The SGDC:ZnO mass ratio was optimized across a range from 10:1 to 1:2. X-ray diffraction confirms the coexistence of ZnO and SGDC phases without detectable interfacial reactions. Scanning electron microscopy and energy-dispersive spectroscopy reveal that ZnO nanoparticles are uniformly distributed on SGDC grains, forming abundant heterointerfaces that serve as fast ion transport pathways. Among all compositions tested, the 5:1 ratio delivers the best electrochemical performance at 550°C, achieving an open-circuit voltage of 1.12 V and a maximum power density of 397.6 mW/cm²—a 58% enhancement over pure SGDC (252.2 mW/cm²). The enhanced performance is attributed to heterointerface-induced built-in electric fields that facilitate ionic transport while suppressing electronic leakage, consistent with mechanisms reported for analogous ZnO–doped ceria heterostructures. These findings demonstrate that SGDC–ZnO composites are promising electrolyte candidates for low-temperature SIFCs and highlight the critical role of optimizing semiconductor-to-ionic conductor ratios in heterostructured electrolytes.

Starch-based conductive hydrogels are promising for flexible electronics due to their cost-effectiveness, renewability, biocompatibility, and degradability. Herein, dual crosslinked starch/poly(vinyl alcohol)/NaCl composite hydrogels with enhanced properties have been prepared by a facile two-step method involving blending and freezing-thawing cycle. The effects of NaCl on structures and properties of the composite hydrogel were systematically studied. The structural characterizations show that the addition of NaCl results in denser network structures by strengthening the hydrogen bonding and promoting the crystallization of the polymer chains. Moreover, thermal stability, mechanical and electrical performance of the composite hydrogel have been remarkably improved. The temperature of maximum weight loss rate of the hydrogel increases by up to 17.5 degrees C. At 2 % (w/w) NaCl content, the hydrogel reaches a maximum tensile strength of 2.9 MPa and a break elongation of 429.8 %, while also exhibiting the highest storage modulus of 22.4 kPa and loss modulus of 5.3 kPa. The incorporation of NaCl endows the composite hydrogel with high conductivity (up to 4.2 S/m), which has been demonstrated to work as a strain sensor with superior sensing performance (gauge factor is 1.7 at 0-100 % strain) to monitor diverse human activities precisely and reliably.

Density functional theory calculations were performed to elucidate the mechanistic details and origins of the selectivity of the nickel-catalyzed hydroboration of vinylarenes using B2pin2/MeOH. The catalytic cycles involved four sequential elementary steps: hydronickelation, anion exchange, transmetalation, and reductive elimination. Kinetic analyses identified hydronickelation as the rate-determining step with an activation barrier of 19.8 kcal/mol, while transmetalation proceeded through a stepwise mechanism characterized by two distinct transition states. Comprehensive analyses of the relevant transition structures and energetics demonstrated that the observed R-enantioselectivity (94% ee) originated from favorable nonbonding interactions. Lastly, our calculations suggested that the Markovnikov regioselectivity was predominantly governed by steric factors rather than electronic effects.

Modification of semiconductor-based photocatalysts with nanoclusters is regarded as a key advancement in photocatalytic hydrogen production. This study successfully prepared g-C3N4-based photocatalysts loaded with small-sized silver nanoclusters (Ag NCs/CN) using formamide as a solvent and reducing agent. Through systematic characterization and density functional theory (DFT) calculations, we demonstrate that silver nanoclusters serve as charge-transfer channels, enhancing the generation and separation of photogenerated carriers and optimizing the surface properties of g-C3N4 to greatly improve its photocatalytic activity. The photocatalytic hydrogen production rate of Ag NCs/CN reaches 1439.77 mu mol & sdot;g- 1 & sdot;h- 1 significantly surpassing that of g-C3N4. Moreover, Ag NCs/CN maintains high photocatalytic activity even after 30 h of continuous cycling. This work reveals the role of silver nanocluster modification in photogenerated electron separation and transport, providing new insights into the application of metal nanocluster composite catalysts.

Bacterial infections have led to serious threat to global human health owing to inevitable antibiotic resistance. Nanoenabled antimicrobials have already been successfully explored for compensating the deficiency of antibiotics. Ultra-small gold nanoclusters (AuNCs) with controllable surface chemistry are ideal nanomaterials for building antibacterial agents considering their high bacterial affinity and good membrane permeability. Peptides with facile design and synthesis are considered alternative ligands for forming peptide-stabilized AuNCs (P-AuNCs) for antibacterial performance. Herein, using three types of amino acids, namely, cysteine (Cys, C), alanine (Ala, A), and arginine (Arg, R), as components, three peptides (CA2R, CA2R3, and CA2R5) were designed to form P/GSH-AuNCs after mixing with glutathione (GSH). Silver was introduced into P/GSH-AuNCs to synthesize silver-doped P-AuNCs (P/GSH-Ag-AuNCs). The antibacterial activity of P/GSH-Ag-AuNCs was much higher than those of the individual peptide and P/GSH-AuNCs and was enhanced with an increase in the Arg number. CA2R3/GSH-Ag-AuNCs, with facile purification, low toxicity and a wide antibacterial spectrum, were optimal for utilization as antibacterial agents, obtaining 0.7 mu g mL-1 Ag MBC for S. aureus and 0.9 mu g mL-1 Ag MBC for E. coli. This work can direct the design of peptide templates for integrating peptide-based nanomaterials and antibacterial application, thus building up multifarious antibacterial agents.

Hard carbon materials synthesized from biomass precursors exhibit the excellent characteristics of high capacity, cost-effectiveness and wide-ranging availability. In this study, the aniline-functionalized hard carbon material (HC-P-F) with porous spherical morphology was prepared successfully by enzymatic hydrolysis combing with "burying" heat treatment and diazotization reaction using taro starch as carbon source. The HC-P-F possesses porous morphology, which can shorten the ion transport path, thereby increasing the ion transport rate, and also providing more active sites for Na+ storage. At the same time, the aniline radical grafting on the surface of the hard carbon materials helps to improve the battery life and cycle stability. The porous spherical structure and surface functionalization produce a good synergistic effect, increasing the specific surface area, enhancing the stability of the cycle, improving the electrical conductivity and promoting the rapid insertion and removal of ions of the hard carbon material. The results show that the HC-P-F maintains a high reversible specific capacity of 260.19 mAh g-1 after 300 cycles at 0.5 A g-1. And it displays excellent rate performance with an average reversible specific capacity of 358.5, 338.39, 308.32, 276.86, 231.61 and 120.46 mAh g-1 at 0.1, 0.2, 0.5, 1, 2 and 5 A g-1, respectively. Furthermore, the HC-P-F exhibits lower impedance, significant capacitive behavior dominated by pseudocapacitance contribution and faster sodium ion interface dynamics comparing with other hard carbon materials. In addition, when assembled into full cell with commercial sodium vanadate (NVP), it demonstrates exceptional cycling stability with a high energy density of 184.06 Wh kg-1 after 300 cycles at 0.5 A g-1. This successful preparation of the aniline-functionalized hard carbon materials provides another solution for improving the electrochemical properties of the anode electrode materials, which would promote the application research of starch-based hard carbon anode materials in sodium ion batteries (SIBs).

Abstract. This study investigated the solubility features, environmental consequences, and mechanisms of humic substances (HS), including humic acids (HA), fulvic acids (FA), and protein-like substances (PLS), in two soils in the pH range of 1–12. The pH-dependent presence or absence of fluorescence peaks in the individual HS components reflected their functional group proton/electron exchange features at both low and high pH values, which were related to their solubility or insolubility. In particular, alkaline pH (≥ pH 9) yielded the anionic forms (‒O‒ and ‒COO‒) of phenolic OH and carboxyl groups of HACS resulted in decreased electron/proton transfer from HS functionalities, as indicated by the decline of fluorescence peak maxima, whereas the protonic functionalities (e.g., −COOH, −OH) of HS at lower pH resulted in the formation of highly available and remains uncomplexed HS forms. The solubility of HA fractions increases with increasing pH, whereas their insolubility increases with decreasing pH, which determines their initial precipitation at pH 6 and final precipitation at pH 1, amounting approximately to 39.1–49.2 % and 3.1–24.1 % of the total DOM, respectively, in the two soils. HS insolubility arises via organo-metal and organo-mineral interactions at alkaline pH, along with HApH6 insolubility via rainwater/water discharge, whereas HApH2+FA+PLS appears to be soluble at acidic pH, thereby being transported in ambient waters via rainwater/water discharge and groundwater infiltration. These results were supported by the corresponding elemental compositions and FTIR data. Therefore, the pH-dependent behaviour of soil HS greatly contributes to a better understanding of the progressive transformation, mobility/transportation, and immobility/accumulation of HS components under various environmental conditions, with relevant implications for sustainable soil management practices and soil DOM dynamics.

A new series of polymerisable liquid crystals based on bistolane core and different lateral substituent groups (F, Cl, CH3 and C2H5) were synthesised and characterised by(1)H-NMR and(13)C-NMR. The properties of these compounds were tested by DSC, POM and Abbe refractometer. The results indicate that all of these compounds display a stable nematic phase, and the introduction of lateral substituents has a significant impact on the phase behaviour and birefringence. As the size of lateral substituents gradually increases the clearing point and birefringence of the liquid crystals both show a decreasing trend. The birefringence of these new compounds reaches 0.36 similar to 0.49, which is about 2 similar to 3 times that of the commercial compounds RM257. These new polymerisable liquid crystals with extremely high birefringence provide a choice for developing devices based on planar optics. [GRAPHICS] .

Developing carbon-based catalysts with metal-nitrogen-carbon (M-N-C) active sites as efficient and low-cost bifunctional catalysts to replace precious metal catalysts for rechargeable zinc-air batteries devices has garnered significant attention. Herein, nitrogen-doped submicron carbon-based spherical bifunctional electrocatalysts (CNPD-CoFeNi) with abundant atom-scale Co/Fe/Ni M-N-C active sites and defects were synthesized. The introduction of massive amounts of Zn species increases the spatial distance of Co/Fe/Ni metal sites to prevent aggregation during pyrolysis, and the evaporation of Zn at high temperatures creates defects synergizing with M-N-C. Consequently, CNPD-CoFeNi possesses a stable carbon-based spherical structure, high electrical conductivity, rich nitrogen content, abundant atom-scale Co/Fe/Ni M-N-C active sites, and defects, displaying outstanding durability, oxygen reduction reaction (ORR) activity with a half-wave potential of 0.87 V, and satisfactory OER performance, surpassing or comparable with the state-of-art Pt/C and RuO2, 2 , respectively. Notably, liquid Zn-air batteries with CNPD-CoFeNi catalyst exhibit an exceptional high peak power density of 146.5 mW cm- 2 and stable charge-discharge cycling over 270 h, outperforming Pt/C-RuO2 based devices. Additionally, the all-solid-state Zn-air battery also displays satisfactory practicability and stability. The synthesis strategy and its remarkable results provide valuable guidance and inspiration for the future advancement of precious metal substitutes in ORR/OER and rechargeable zinc-air batteries.

Herein, a ZnO@carbon composite with a porous nanocage structure was synthesized via direct pyrolysis oxidation using a zeolite imidazolate framework (ZIF-8) as a precursor. Owing to the in situ and confined reactions of Zn in ZIF-8, the generated ultrasmall ZnO nanocrystalline active units (< 10 nm) were highly dispersed and embedded in the carbon nanocage framework. This considerably reduced the transport distance of lithium ions and effectively prevented them from coalescing during cycling. In addition, the porous nanocage structure could buffer the volume expansion of ZnO nanoparticles and accommodate the mechanical stress of the entire electrode, resulting in enhanced electrochemical reaction kinetics and mechanical stability of the electrode material. Benefiting from the tailor-fit nanostructured features, the ZnO@carbon composite used as the anode material for lithium-ion batteries showed high specific capacity and long-term cycling performance. In particular, its reversible specific capacity reached 519.3 mAh·g−1 after 200 cycles at a current density of 200 mA·g−1.

The commercialization of lithium-sulfur batteries (LSBs) faces significant challenges due to persistent issues, such as the shuttle effect of lithium polysulfides (LiPSs) and the slow kinetics of cathodic reactions. To address these limitations, this study proposes a vacancy-engineered cobalt ditelluride catalyst (v-CoTe2) supported on nitrogen-doped carbon as a sulfur host at the cathode. Density functional theory calculations and experimental results indicate that the electron configuration modulation of v-CoTe2 enhances the chemical affinity and catalytic activity toward LiPS. Specifically, v-CoTe2 can strongly interact with PSs through multisite coordination, effectively facilitating the kinetics of the LiPS redox reaction. Furthermore, the introduction of Te vacancies generates a large number of spin-polarized electrons, further enhancing the reaction kinetics of LiPS. As a result, the v-CoTe2@S cathode demonstrates high initial capacity and excellent cyclic stability, maintaining 80.4% capacity after 500 cycles at a high current rate of 3 C. Even under a high sulfur load of 6.7 mg cm-2, a high areal capacity of 6.1 mA h cm-2 is retained after 50 cycles. These findings highlight the significant potential of Te vacancies in CoTe2 as a sulfur host material for LSBs.

The practical application of silica aerogels is an enormous challenge due to the difficulties in improving both mechanical property and thermal insulation performance. In this work, silk fibroin was used as scaffold to improve the mechanical property and thermal insulation performance of silica aerogels. The ungelled SiO2 precursor solution was impregnated into silk fibroin to prepare silk fibroin–SiO2 composite aerogels via sol−gel method followed by freeze-drying. By virtue of the interfacial hydrogen-bonding interactions and chemical reactions between silk fibroin and silica nanoparticles, SiO2 was well-dispersed in the silk fibroin aerogel and composite aerogels exhibited enhanced mechanical property. By increasing the loading of silk fibroin from 15 wt % to 21 wt %, the maximum compressive stress was enhanced from 0.266 to 0.508 MPa when the strain reached 50%. The thermal insulation performance of the composite aerogels was improved compared with pure silica aerogel, as evidenced that the thermal conductivity was decreased from 0.0668 to 0.0341 W∙m‒1∙K‒1. Moreover, the composite aerogels exhibited better hydrophobicity and fire retardancy compared to pure silica aerogel. Our work provides a novel approach to preparing silk fibroin–SiO2 composite aerogels with enhanced mechanical property and thermal insulation performance, which has potential application as thermal insulation material.

Vinyl acetate (VA) is an important organic chemical material, which is mainly obtained from ethylene acetoxylation. The raw material, ethylene, usually contains a small amount of acetylene. To understand the effect of acetylene on vinyl acetate system, we used density functional theory (DFT) to explore the pathways and the main products of acetylene conversion on PdAu(100) surface. DFT calculation results suggest that acetylene is quite active on PdAu(100) surface and the Pd-Au catalyst can catalyze the oxidation, hydrogenation and polymerization reaction of acetylene. In all reactions, oxidation reaction is the most likely to occur due to low energy barrier. CO2 and aldehydes as oxidation products will exist simultaneously in the reaction system. Hydrogenation and polymerization of acetylene have a mute effect on vinyl acetate system. We can draw a preliminary conclusion that trace acetylene has little effect on vinyl acetate system.

The electrocatalytic oxygen evolution reaction (OER) is necessary and challenging for converting renewable electricity into clean fuels, because of its complex proton coupled multielectron transfer process. Herein, we investigated the crystal plane effects of NiO on the electrocatalytic OER activity through combining experimental studies and theoretical calculations. The experimental results reveal that NiO nanobelts with exposed {110} crystal planes show much higher OER activity than NiO nanoplates with exposed {111} planes. The efficient OER activity of the {110} crystal planes comes from their intrinsically high catalytic ability and fast charge transfer kinetics. Density functional theory (DFT) shows that the {110} crystal planes possess a lower theoretical overpotential value for the OER, leading to a high electrocatalytic performance. This research broadens our vision to design efficient OER electrocatalysts by the selective exposure of specific crystal planes.

目的 分析某三级甲等儿童医院的专利申请和授权情况,了解医院专利申请及授权趋势,为儿童专科医院制订专利管理策略提供依据.方法 对2016年1月—2021年12月某儿童医院专利申请数量、授权数量、专利类型、专利第一发明人职称及学科分布情况进行统计分析.结果 自2016年1月至2021年12月共获批专利1 456项,其中发明专利9项,实用新型专利和外观设计专利分别为1 302项和145项.专利第一发明人职称多为初级职称和中级职称,高级职称占比较低.另外专利第一发明人多集中于护理学科,临床和医技学科占比较少.结论 该儿童医院专利数量近年呈快速增长趋势,然而不同学科授权专利数量不均衡现象较为严重,且发明专利数量占比较少.医院管理部门应重视专利申请薄弱学科的知识产权相关知识培训,加强专业技术人才和科研团队建设,推进科研平台建设和鼓励源头创新,提高专利质量.

Scientific and reasonable management methods of research expenditure can promote the standardized and orderly development of research work and improve the fund use efficiency. A hospital analyzed the main problems in the management of such expenditure, and began to practice such management based on problems since 2019. By improving the internal control mechanism in terms of the system and process, the hospital took multiple measures to simplify the reimbursement formalities of researchers, dynamically manage the whole process of scientific research projects, and adopted the fund pool management method to allocate hospital′s supporting funds in batches. These measures effectively resolved the main problems and raised the efficiency of fund use.

Based on the Crystal structure Analysis by Particle Swarm Optimization (CALYPSO) searching method and density functional theory (DFT), theoretical studies about structures, electronic and thermodynamic properties have been investigated systematically at the TPSSh/6-311+G(d) level for NiB2n0/- (n=7-11) clusters. Results found that the lowest energy structures possess a Ni atom-centered double ring tubular boron structures, NiB180/- except. Relative stabilities were analyzed via computing their vertical ionization potentials (VIP), vertical electronic affinity (VEA), adiabatic electronic affinity (AEA), HOMO-LUMO gaps and hardness. The infrared spectra, Raman spectra and photoelectron spectra were computationally simulated to facilitate their experimental characterizations. At last, aromatic properties (Nucleus independent chemical shift) and thermodynamic properties (enthalpy and entropy) with temperature were discussed in detailed for studied systems.

分析了医院科研项目管理的现状和全过程管理的必要性,梳理总结了医院基于科研项目申报、项目立项、项目验收全过程管理经验,围绕科研项目技术指标管理、科研项目经费管理、科研项目成果管理3个方面剖析科研项目管理策略;建立了系统、全面、可行的医院科研项目全过程管理体系,取得了明显的成效.

The geometric structures, electronic, and thermodynamic properties of vanadium doped boron clusters, VB2n- (n=8-12), were investigated systemically by using CALYPSO searching method and density functional theory. It is found that vanadium atom doping significantly modifies the structures of the boron clusters and strong the chemical activity of systems. A drum-shaped structure is the global minimum for VB16- cluster with C-2v point symmetry. Tubular-shaped VB18- and VB20- with C-2v and C-s symmetry exhibit a metal-centred tubular with a B-2 unit over the B-16 and B-18 drum, respectively. For VB22- and VB24- clusters, vanadium atom tends to encapsulate into boron cages. Based on the lowest energy structures, the charge transfer and polarizability were explored, the photoelectron spectra, infrared spectra, and Raman spectra were simulated, the fluxional bonds and aromatic properties were analyzed. At last, the thermodynamic properties were investigated, the thermodynamics parameters were discussed for the lowest energy structures of VB2n- (n=8-12) clusters.