Journal of the American Chemical Society
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2026
·
IF 16.6
Chengbo Li,Mingzhe Li,Nian Ran,Yuzhen Lv,Wei Zhou,Jianjun Liu
The disparity between the complex structures of synthesized materials and their simplified computational models leads to deviations between theoretically calculated and experimental performance. To narrow this gap, we introduce the statistical descriptor φ, which is defined as the proportion of high-activity configurations in a given element combination. By considering the activity distribution of multiple structures rather than relying on a single model structure, φ can more accurately quantify macroscopic catalytic activity. Using the Seq-Equiformer model, a graph neural network we developed by augmenting EquiformerV2 with LSTM to capture dynamic structural changes during oxygen evolution reaction, we predict overpotentials for 250 million structures of 3d transition metal doped CoOOH. Based on these predictions, the value of φ for each element combination is calculated, and six optimal dopant combinations with the highest φ values are determined. For the leading MnFeNiCu combination, Bayesian optimization-driven AI experiments further optimize the elemental ratios. After only 40 experimental iterations, exploring 0.44% of the search space, the catalyst Mn0.07Fe0.09Ni0.14Cu0.01Co0.69OOH is identified, delivering an overpotential of 246.5 mV at 100 mA cm–2 and retaining 98.5% activity over 1000 h at 1 A cm–2. In validation, the statistical descriptor achieves 80% accuracy in identifying the top catalysts, a 30% improvement over single-structure screening, which evaluates the element combination based on the best configuration. The integration of statistical modeling, machine learning, and autonomous experimentation offers a powerful strategy to accelerate catalyst discovery and enhance prediction accuracy.
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ACS Photonics
·
2026
·
IF 6
Yujia Luo,Yikun He,Yuyao Feng,Wanzhong Gu,Wanling Mao,Yixuan He,Liang Ke,Yuhui Dong,Yousheng Zou
Eco-friendly Ag–In–Ga–S (AIGS) quantum dots (QDs) are potential alternatives in white light-emitting diodes (WLEDs) due to their high photoluminescence quantum yield (PLQY) and tunable emission. The conventional stacked-film structure using multicomponent QDs suppresses reabsorption losses among different color QDs, but inevitably introduces interfacial optical losses and manufacturing complexity and cost. In this study, a single color-conversion blended film with uniform and excellent luminescence is fabricated using high-PLQY red-emitting (85%) and green-emitting (91%) AIGS QDs simultaneously incorporated into a PMMA matrix. This deliberately utilizes reabsorption governed by the relative ratio between red and green QDs rather than solely suppressing it, thereby eliminating interfacial losses and enhancing luminance, which results in higher photoluminescence emission while maintaining a nearly identical low blue-light transmittance. Furthermore, the blended-film WLED fabricated by integrating the blended film with a blue LED chip exhibited a higher luminance (532.3 cd/m2), representing a greater than 25-fold increase over the conventional stacked-film device (21.0 cd/m2). The blended-film WLED achieved CIE chromaticity coordinates of (0.31, 0.32) and a color rendering index (CRI) of 87.3. The study provides a better understanding of reabsorption in single-layer multicolor QD films and promotes the development of simple and efficient I–III–VI QD backlight films for white-light display applications.
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Journal of Coatings Technology and Research
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2026
·
IF 3.4
Li Huafeng,Lu Qiuying,Song Weiqiang,Zhang Shuai,Li Wenfeng,Li Junzhuang,Zuo Luoru,Feng Lu,Ji Hanyu,Wang Xiaohui,Wu Liang,Ou Yingjun,Huang Weixin
The influence of intercalated zirconium phosphate (IZP), high-entropy oxide (HEO), ultrafine aluminum oxide (FAO), and their binary hybrid systems on epoxy resin coatings was evaluated through electrochemical, thermal, electrical, and dielectric tests. The results delineated distinct functional profiles for each filler. IZP excelled as an active corrosion inhibitor and high-frequency dielectric stabilizer, FAO provided outstanding long-term barrier protection and electrical insulation, and HEO exhibited a complex role, enhancing thermal stability but impairing corrosion resistance due to its inherent semiconducting. Crucially, significant synergistic and antagonistic effects were identified upon hybridization. The IZP/HEO combination demonstrated a remarkable “catalysis-stabilization” synergy, increasing the char yield to over six times that of neat epoxy. The HEO/FAO hybrid achieved an optimal balance of enhanced thermal stability and superior electrical insulation. Conversely, HEO universally degraded anti-corrosion performance, and an antagonistic effect between IZP and FAO led to increased dielectric loss. This work constructs a clear “filler-structure-property” relationship map, providing scientific strategies for the rational design of next-generation epoxy coatings tailored for specific demanding applications such as electronic packaging, long-term corrosion protection, or high-temperature shielding.
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BIOMEDICAL CHROMATOGRAPHY
·
2026
·Vol. 40
·期 8
·e70534
·
IF 1.7
Ruyang Cheng,Weining Song,Yu Wang,Yehao Wang,Xiaomin Xu,Fang Lu,Donghua Yu,Pingping Chen,Shumin Liu
In this study, we explored the therapeutic effects and mechanisms of baicalin (BA) in a dibutyltin dichloride (DBTC)–induced chronic pancreatitis (CP) rat model using metabolomics and network pharmacology. The results showed that BA significantly reduced inflammatory cell infiltration and fibrosis in pancreatic tissues, lowered serum levels of interleukin (IL)-1β, IL-6, tumor necrosis factor-alpha (TNF-α), amylase (AMS), and lipopolysaccharide (LPS) and thereby decreased expression of alpha-smooth muscle actin (α-SMA) and fibronectin (FN) in pancreatic tissues. Metabolomic analyses revealed that BA influences multiple metabolic pathways, including glycerophospholipid and arachidonic acid metabolism, in serum and urine. Network pharmacology identified key targets, such as phospholipase A2 group IVA (PLA2G4A) and transient receptor potential vanilloid 4 (TRPV4), which are primarily involved in IL-17 signaling, as well as other pathways beyond inflammation. Further integrated analysis demonstrated that BA inhibits pancreatic stellate cell activation and reduces pancreatic fibrosis by regulating metabolites, such as arachidonic acid, that act on the PLA2G4A/TRPV4 and transforming growth factor-beta 1 (TGF-β1)/SMAD family member 3 (SMAD3) pathways. Molecular docking studies confirmed that BA binds strongly to these targets. In summary, BA exerts anti-inflammatory and antifibrotic effects through multiple targets and pathways, thereby alleviating the pathological progression of CP.
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ADVANCED FUNCTIONAL MATERIALS
·
2026
·
IF 19.9
Jiahui Hou,Jiale Ai,Mingqi He,Yang Wu,Lingniu Yang,Yingjie Yuan,Xuanhao Lao,Artem V. Kuklin,Liang Chen,Hans Ågren,Lingfeng Gao,Youju Huang
Ti 3 C 2 MXene has frequently been applied in photodetection, while there are few works directly utilizing Ti 3 C 2 MXene as an active material due to the fast carrier recombination. The construction of MXene-based heterojunctions have been demonstrated to further enhance the photo-response performance. In this work, a Ti 3 C 2 @TiO 2 heterojunction was fabricated by an in situ oxidation approach and used to construct a photoelectrochemical photodetector. The as-fabricated photodetector exhibits a narrow-spectrum response (334–380 nm), with an optimized photocurrent density of 6.43 µA/cm 2 and a photoresponsivity of 5057.14 µA/W. Benefiting from interface engineering, the Ti 3 C 2 @TiO 2 -based photodetector possesses excellent stability and sensitive response to chromium. A large range of 10 −12 –10 −6 M could be achieved in a tea water matrix with an ultra-low detection limit of 7.6 × 10 −12 M. We anticipate that this study will provide an effective approach for the design of MXene-based photodetectors and pave the way for online chromium monitoring sensors in particular.
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Science Advances
·
2026
·Vol. 12
·期 27
·
IF 13.9
Zhipeng Miao,Shiheng Wang,Qi Pan,Jie Yu,Yapeng Shi,Yunhang Xie,Yipei Wang,Sihui Peng,Ting Zhang,Hong Lu,Hainam Do,Yiqiang Zhang,Yanlin Song,Pengwei Li
Organic cation migration, particularly that of formamidinium (FA + ), remains a major factor limiting the long-term stability of perovskite solar cells (PSCs). Low-dimensional/three-dimensional (LD/3D) heterojunctions have shown promise for mitigating this migration, yet systematic comparisons under a unified processing and scaffold framework are lacking. Here, we develop a family of pyridine-based ligands that enable the formation of structurally well-defined LD/3D heterojunctions spanning perovskite-related 2D, 1D, 1D intercalated, and 0D metal-halide motif architectures under identical processing. This platform reveals that the 2D/3D configuration uniquely couples geometric confinement with multidirectional hydrogen bonding to immobilize FA + and enhance carrier performance. Consequently, PSCs achieve a champion efficiency of 26.88% (certified 26.52%) and outstanding stability, retaining >91% initial efficiency after 1000 hours at 85°C/85% relative humidity and >94% after 2000 hours of maximum power point tracking. Large-area modules (900 square centimeters) deliver 20.25% efficiency (certified 17.75%) with negligible degradation over 4 months. This work establishes a ligand-based dimensional design platform for stable, scalable perovskite photovoltaics.
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JOURNAL OF THE AMERICAN CERAMIC SOCIETY
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2026
·Vol. 109
·期 7
·e70972
·
IF 4.2
Ding-shun She,Shao-rong Bie,Yantao Gong
Laser ablation of diamond involves coupled thermal and chemical processes sensitive to intrinsic defects and ambient environments. Here, the color-dependent ablation behavior of diamonds is systematically investigated under nitrogen, air, and oxygen atmospheres. Ablation efficiency increases from colorless to black diamonds, attributed to enhanced laser absorption and localized thermal accumulation induced by higher defect densities. Meanwhile, atmospheric conditions regulate carbon transformation pathways. Raman results show a decrease in the ID/IG ratio from nitrogen to oxygen, indicating suppressed accumulation of disordered sp 2 carbon in oxidative environments. In contrast, XPS reveals increased C═C bonding and oxygen-containing functional groups with higher oxygen content. This discrepancy arises because Raman and XPS probe structural disorder and chemical composition, respectively. A competitive mechanism is proposed, where graphitization dominates in inert atmospheres, while oxidation removes unstable carbon and promotes surface reconstruction in oxygen-rich environments.
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ChemSusChem
·
2026
·Vol. 19
·期 13
·e70855
·
IF 5.9
Long Li,Yuntong Li,Fei Jing,Qianqian Shang,Zheng Pan,Meng Zhang,Caiying Bo,Yonghong Zhou,Xiaohui Yang,Xuejun Pan
Lignin is an abundant, renewable biopolymer, but its structural complexity and low reactivity have hindered its effective valorization. Herein, we report an integrated strategy combining depolymerization, demethylation, and phenolation of lignin in an acidic lithium bromide molten salt hydrate system. Spectroscopic analyses (FTIR, 1 H NMR, and 2D-HSQC NMR) confirmed efficient cleavage of major ether linkages, yielding structurally simplified lignin derivatives with enhanced functionalities. Demethylation increased phenolic hydroxyl (Ar–OH) content by 1.36–2.49 mmol/g, while subsequent phenolation further elevated Ar–OH levels to 6.77–7.71 mmol/g, more than doubling those of native lignin. These structural changes translated into enhanced bioactivity: The modified lignins exhibited strong antioxidant activity (>90% DPPH⋅ scavenging), high antimicrobial efficacy (>87% bacterial inhibition), and favorable safety profiles (IC 50 > 80 mg/L). In vivo feeding trials demonstrated that the modified lignins significantly improved growth performance and provided robust antiviral protection in mice. Overall, this integrated strategy enables efficient conversion of technical lignin into high-value bioactive polyphenols with performance comparable to or exceeding commercial tannins, while retaining clear economic advantages, highlighting their potential for sustainable applications in feed additives, cosmeceuticals, and nutraceuticals. Graphical Low-cost lignin was upgraded in an acidic lithium bromide (LiBr) solution via integrated depolymerization, demethylation, and phenolation to yield bioactive polyphenols with enhanced phenolic hydroxyl content. The resulting polyphenols exhibited strong antioxidant and antibacterial activities, along with low cytotoxicity and promising in vivo performance, including improved growth and anti-influenza efficacy in mice.
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Materials
·
2026
·Vol. 19
·期 13
·2929
·
IF 3.7
Teng Yuan,Yunhao Jiao,Qian Su,Yujin Yao,Huaxin Chen,Yongchang Wu
Under low-temperature and high-humidity conditions, stable ice layers readily form on asphalt pavements in cold regions, and the enhanced ice–asphalt interfacial adhesion significantly increases deicing difficulty and traffic safety risks. To clarify the factors governing ice–asphalt interfacial adhesion strength, this study combines macroscopic pull-off tests and molecular dynamics simulations to systematically investigate the effects of interfacial contact area, temperature, pull-off rate, and molecular characteristics of representative asphalt components. The pull-off results show that adhesion strength increases markedly with decreasing temperature, rising from approximately 163 kPa at −2 °C to 242 kPa at −10 °C. In contrast, the nominal adhesion strength decreases with increasing ice specimen size, suggesting that size-related interfacial heterogeneity and nonuniform stress transfer may contribute to the pull-off response. The adhesion strength also generally decreases as the pull-off rate increases. Molecular dynamics simulations show that smaller asphalt–ice interfacial models exhibit higher molecular-scale nominal adhesion responses, while temperature-dependent simulations provide short-range asphalt–ice interaction descriptors for interpreting the experimental temperature trend. The calculated short-range asphalt–ice interaction energy becomes less negative from −531.4 to −352.5 kJ mol−1with increasing temperature, supporting the experimentally observed strengthening of adhesion at lower temperatures. Single-molecule pull-off simulations of 12 representative asphalt molecules reveal pronounced molecular differences, with molecular-scale nominal adhesion strengths ranging from 303.7 to 734.6 MPa. Asphaltene and polar aromatic molecules generally show stronger adhesion, which is associated with larger projected contact area, flatter molecular configurations, and heteroatom-induced polar sites. The molecular polarity index shows a moderate positive association with molecular-scale nominal adhesion strength. These results establish a scale-aware mechanistic correspondence between macroscopic pull-off behavior and molecular interaction descriptors at the ice–asphalt interface, providing insights for interfacial adhesion regulation and anti-icing design of asphalt pavement materials in cold regions.
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ACS Applied Bio Materials
·
2026
·
IF 5.6
Hao Sun,Suke Liu,Yijun Gu,Liling Xie,Mingchun Li,Qilin Yu
Drug-resistant Staphylococcus aureus (DRSA) infections present a formidable therapeutic challenge severely threatening human health. To address this, we engineered a metal−phenolic network (MPN) platform that co-immobilizes whole-cell DRSA with immunostimulatory metal ions (i.e., Fe3+, Mn2+, Zn2+) under mild conditions. Among these, the iron-coordinated MPN (SA@FeMPN) exhibited superior potency, leveraging a dynamic valence transition mechanism to robustly amplify the TLR2/NF-κB signaling. This mechanism promoted functional polarization of macrophages to the M1 state and drove dendritic cell maturation. In a murine systemic infection model, SA@FeMPN elicited robust cellular and humoral immunity, achieving a 2−18-fold greater reduction in bacterial burden across major organs compared to other MPNs, and established durable immunological memory to prevent infection relapse. Collectively, this work establishes iron-coordinated MPNs as a rational design platform for next-generation immunotherapy and identifies SA@FeMPN as a promising therapeutic vaccine candidate that not only eradicates established DRSA infections but also confers lasting protection against recurrence.
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Science China-Technological Sciences
·
2026
·Vol. 69
·期 9
·1920106
·
IF 5.1
Li Haorong,Zhang Huixin,Wu Xinlong,Niu Xiaojuan,Hong Wenpeng,Li Haoran
Solar-driven interfacial evaporation, with its zero carbon emissions, low cost, and off-grid characteristics, has become a core solution for seawater desalination and wastewater purification. However, its practical application is still limited by the insufficient freshwater productivity due to the low vapor condensation rate. This study introduces a copper foam (CF)-based bidirectional solar water production (CF-BSWP) device. Utilizing the interconnected networks of CF, the available surface area and nucleation sites for vapor condensation are increased. Furthermore, the CF undergoes hydrophobic modification to suppress the formation of a liquid film, which constitutes a major barrier for continuous vapor condensation. Under 1 sun illumination, the hydrophobic CF-BSWP device achieves a water productivity of 1.20 kg m −2 h −1 and a solar-water efficiency of 80%. Importantly, a 10-hour real-world operation demonstrates an outstanding water yield of 11.07 kg m −2 , suggesting sustainable water production under natural sunlight and fluctuating weather conditions. This work provides an effective and viable solution to harvest the vapor generated in solar-driven interfacial evaporation devices.
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Journal of Environmental Chemical Engineering
·
2026
·Vol. 14
·期 5
·123882
·
IF 7.5
Weilong Wu,Chao Li,Yi Wang,Xun Hu
Pyrolysis and activation are common methods for preparing biochar adsorbents, but these treatments often increase porosity while destroying oxygen-containing functional groups that are important for pollutant binding. In this work, a non-carbonized strategy was developed to regulate biomass surface chemistry using camphor wood. Instead of thermal treatment, lignin was removed and the material was modified with tannic acid (TA) and Fe 3 + to construct adsorption sites. The degreasing–oxidation process removed lignin and hemicellulose, exposing cellulose surfaces rich in -OH. TA and Fe 3+ further introduced polar and coordination-active sites. Structural characterization showed that lignin removal triggered hydrogen‑bond rearrangement accompanied by pore contraction, which critically governed the subsequent adsorption behavior. These interfacial changes strongly affected adsorption behavior. Raw camphor showed almost no adsorption toward methylene blue because of the inaccessible functional groups. Fe-modified samples displayed limited adsorption due to site occupation by coordination. Oxidized camphor exhibited improved adsorption because more −OH and −COOH groups were exposed. TA modification alone produced only slight enhancement because of pore restriction and hydrogen-bond competition. In contrast, TA/Fe-modified oxidized camphor achieved the highest adsorption capacity of 312.07 mg/g, higher than oxidized camphor (164.09 mg/g). The improvement mainly resulted from the synergistic effect of exposed -OH, -COOH, and partially coordinated Fe 3+ sites. The material also maintained more than 80% of its initial adsorption capacity after five cycles. Overall, this work shows that adsorption enhancement mainly comes from interfacial reconstruction rather than pore development, providing a simple route for preparing biomass-based functional adsorbents.
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