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WL
Verified CAS / Academic Author19 Decoded Studies

Prof. Wenzhen Liu

Sun Yat-sen University

Co-Affiliations:Fujian Institute of Research on the Structure of Matter, Chinese Academy of SciencesSchool of Materials Science and Engineering, University of Science and Technology BeijingFujian Normal University

Research Publications & English Decoded Briefs

Showing 19 publications
Nano Research Energy2026DOI: 10.26599/NRE.2025.9120181

Hierarchical ionic networks in polymer electrolyte boost high-voltage solid-state Li batteries with stable interfaces and long cycling

Solid-state lithium metal batteries (SLMBs) demand quasi-solid polymer electrolytes (QSSPEs) that simultaneously deliver high ionic conductivity, interfacial stability, and oxidative resistance. This study reports a QSSPE membrane (MP46) formulated with MG30:LiTFSI:succinonitrile at a 10:4:6 weight ratio, exhibiting a wide electrochemical window of 5.1 V. Complementary infrared spectroscopy, small-angle X-ray scattering, and electron microscopy reveal a hierarchical ionic conductive network consisting of sphere-like nanostructures embedded within microphase-segregated architectures. This morphology enhances lithium-ion transport while preserving mechanical integrity. The strong interfacial adhesion between MP46 and lithium metal enables stable lithium plating and stripping for over 800 h at 0.2 mA·cm–2, effectively mitigating dendrite formation. When paired with LiFePO4 and LiCoO2 cathodes, MP46 sustains prolonged cycling, retaining 80.1% capacity after 1400 cycles at 2 C and 92.1% after 200 cycles at 4.5 V, respectively. Pouch-type cells further demonstrate mechanical flexibility and operational safety under deformation. These results establish MP46 as a viable candidate for stable high-energy-density SLMBs, offering fundamental insights into the design of next-generation polymer electrolytes.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4112-6

Highly Efficient Removal of Sr2+ by a Layered Potassium Phosphatoantimonate under Neutral and Acidic Conditions

Radiostrontium remediation is crucial for ecological protection and sustainable development of nuclear energy. However, efficient removal of 90Sr from complex radioactive liquid waste, especially under acidic conditions, remains challenging due to material instability and intense proton competition. Herein, the rapid and highly selective capture of Sr2+ in neutral and even acidic solutions has been achieved by a layered potassium phosphatoantimonate KSbP2O8 with excellent radiation and thermal stability. Under neutral conditions, it possesses high maximum adsorption capacity (qmSr = 110.25 mg g−1), rapid adsorption kinetics (the removal rate (RSr) of 91.54% within 30 min), and excellent selectivity for Sr2+, and facile regeneration. Particularly, even under acidic conditions (pH 2.0), KSbP2O8 still maintains excellent Sr2+ removal capacity (qmSr = 79.38 mg g−1), fast kinetics, and high selectivity. A mechanism study by multiple characterizations reveals that the efficient Sr2+ removal of KSbP2O8 mainly stems from ion exchange between Sr2+ and interlayer K+ in KSbP2O8, which is attributed to the synergy between the Sb5+-induced Brønsted acidity and the high charge density of the anionic framework. This study demonstrates the exceptional capability of phosphatoantimonates to selectively capture Sr2+ under acidic conditions, highlighting the potential of phosphatoantimonates as effective scavengers for radiostrontium remediation.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3682-6

Axial orbital hybridization enables single-atom Fe-N-C hollow microplates for efficient oxygen reduction

Metal single-atoms with optimized coordination structure on highly accessible substrate can maximize the metal utilization efficiency along with enhancing catalytic activities. Herein, axial nitrogen-coordinated Fe-N5 sites on N-doped carbon (denoted as FeN5@N-C) hollow microplates are fabricated via a unique Fe3+-chelated polydopamine assisted hollowing strategy using ZIF-L microplates as multifunctional templates. Due to the powerful chelating and adhesive ability of polydopamine, this hollow-carbon strategy can be extended to fabricate single-atom Fe-N-C hollow structures with different shapes and encapsulate other transition-metal single atoms (Ni, Co, Mn, and Cu) into the N-doped carbon hollow microplates. The FeN5@N-C hollow microplates exhibit outstanding oxygen reduction reaction (ORR) capability with an impressive half-wave potential of 0.93 V vs. reversible hydrogen electrode and high stability, which can serve as air-cathode catalysts for high-performance Zn-air batteries with high peak power density of 225.3 mW cm−2 and stable cyclability of up to 400 h. Comprehensive analysis and theoretical calculations elucidate that axial nitrogen coordination in Fe-N5 catalytic sites, unlike the planar Fe-N4 configuration, can compete well with the bonding of OH* through additional 3d-2p orbital hybridization, thereby giving moderate bonding strength to enhance the ORR activity.

Chinese Journal of Environmental Engineering2026DOI: 10.12030/j.cjee.202507032

Emission Reduction Effects and Costs of Energy Policies under Carbon Neutrality Pathways in Guangdong Province

To mitigate global warming, regional carbon neutrality pathways are critical. Based on the Guangdong Energy Policy Simulator (EPS) model, this study simulates total energy consumption and greenhouse gas (GHG) emissions under baseline, Carbon Neutral 60 (CN60), and Carbon Neutral 50 (CN50) scenarios, and analyzes the emission reduction effects and costs of various energy policies. Results show that by 2060, total energy consumption under CN60 and CN50 decreases by 39% and 44% relative to baseline, respectively. Primary electricity and other energy, natural gas, oil, and coal account for 56%, 26%, 14%, and 4% under CN60, and 60%, 24%, 13%, and 3% under CN50. GHG emissions under CN60 drop to 80×10^6 tCO2e by 2060, an 89% reduction from 2020; under CN50, emissions reach 92 and 55×10^6 tCO2e in 2050 and 2060, respectively, reductions of 87% and 92% from 2020. Policies such as increasing clean electricity share, industrial electrification (hydrogen), increasing green power purchases, building electrification, F-gas reduction, and improving industrial energy efficiency standards show significant reduction effects, with clean electricity share being the primary source. Policies like improving industrial energy efficiency standards, increasing industrial product utilization, and increasing clean energy vehicle market penetration are cost-effective; increasing clean electricity share, green power purchases, building electrification, and F-gas reduction effectively balance reduction effects and costs. Industrial electrification (hydrogen) contributes >5% cumulative reduction but faces economic challenges for full-scale promotion in the short term; industrial carbon capture and storage and electrolytic hydrogen contribute <2% cumulative reduction with high costs. Therefore, Guangdong should prioritize cost-effective policies, promote balanced policies, gradually optimize energy structure, achieve clean electricity, and foster green industrial transformation to achieve carbon neutrality at lower economic cost.

Journal of Fuel Chemistry and Technology2026DOI: 10.1016/S1872-5813(25)60600-1

Damage Mechanism of High Chromia Refractory in the Slag Tapping Hole of Commercial Entrained-Flow Gasifiers

The service life of refractory bricks in the slag tapping hole of entrained-flow gasifiers is a critical bottleneck for long-term stable operation. This study investigated the damage mechanism of high chromia refractories in four commercial coal-water slurry gasifiers by analyzing gasification coal samples and corroded refractory bricks. Slag characteristics, including crystallization and viscosity-temperature behavior, were evaluated. Results revealed that low-viscosity slag induces more severe refractory damage. To mitigate slag crystallization risk, a safe slag tapping temperature range is recommended as tICT−t2.5 when tICT exceeds t25. Interior morphology of corroded bricks exhibited cracks, primarily attributed to molten slag penetration and subsequent reactions with refractory material. SEM-EDS analysis of slag-aggregate and slag-matrix interfaces identified reduction in Cr2O3 content as the earliest damage characteristic. XRD detected no zirconium-containing spinel in cracks, indicating that thermal expansion mismatch between newly formed phases and the refractory matrix drives crack propagation. A damage mechanism is proposed: initial Cr2O3 depletion compromises both matrix and aggregate, facilitating slag ingress and new phase formation, ultimately leading to structural failure. Early detection or prevention of Cr2O3 reduction is essential to prolong refractory service life.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3856-0

Photoelectrochemical Upgrading of Biomass-Derived Compounds over Hematite Nanorods Decorated with Bimetallic Zeolitic Imidazolate Frameworks

Replacing the kinetically sluggish oxygen evolution reaction (OER) with biomass oxidation at photoanodes offers a cost-effective and energy-efficient route for simultaneous hydrogen production and value-added chemical synthesis in a photoelectrochemical (PEC) cell. Here, titanium-doped hematite nanorods (Hem) decorated with CoNi bimetallic zeolitic imidazolate frameworks (ZIF) were prepared via room-temperature deposition and employed as photoanodes for 5-hydroxymethylfurfural (HMF) oxidation. Using 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) as a redox mediator in alkaline electrolyte, the CoNi-ZIF/Hem photoanode achieved a photocurrent density of 1.09 mA cm−2 at a low bias of 1.1 V vs. reversible hydrogen electrode (RHE). Experimental results and theoretical calculations reveal that CoNi-ZIF accelerates charge transfer and separation, and enhances TEMPO adsorption on the surface, benefiting PEC TEMPO-mediated HMF oxidation to 2,5-furandicarboxylic acid (FDCA). In a flow-cell reactor under 1 sun illumination, the photoanode achieved ~99% HMF conversion and ~98% FDCA yield within 2 hours. The photoanode also exhibited excellent performance for TEMPO-mediated oxidation of various aldehyde-containing biomass-derived compounds. This work demonstrates a rational design of hematite-based photoanodes for efficient biomass valorization coupled with hydrogen production.

New Carbon Materials2026DOI: 10.1016/S1872-5805(26)61103-1

A Bidirectionally Frozen Carbon Aerogel Reinforced by Tetrapod ZnO Bridges for High-Performance Pressure Sensing

Flexible pressure sensors that simultaneously achieve high sensitivity, mechanical strength, and long-term stability remain challenging, particularly for biomass-derived carbon aerogels that are intrinsically brittle and prone to structural collapse. Here, we report a bidirectionally frozen carbon aerogel reinforced with tetrapod ZnO whiskers (T-ZnOWs) for high-performance pressure sensing. The aerogel is composed of cellulose nanofibers (CNFs), nitrogen-doped carbon nanosheets (NCs), and T-ZnOWs, which are reorganized into a mechanically stable, parallel lamellar structure via bidirectional freezing. T-ZnOWs act as rigid interlayer pillars, bridging adjacent carbon lamellae to form a 'layer-support' structure that enables efficient directional stress transfer, suppresses interlayer slippage, and promotes cooperative deformation. The nitrogen-doped carbon nanosheets introduce defect-rich conductive paths, enhancing piezoresistive response. Due to modulus mismatch between the supports and carbon layers, applied stress concentrates at layer/support interfaces, generating localized high-stress regions that amplify electrical signal changes. The aerogel is infiltrated with polydimethylsiloxane (PDMS) to form a conformal elastic encapsulating layer, improving durability. The resulting sensor exhibits a high gauge factor of 34.4, an ultrahigh sensitivity of 248.41 kPa−1 over a broad pressure range (0–19 kPa), fast response (24 ms) and recovery (69 ms) times, and stable operation over 5000 loading–unloading cycles. The sensor reliably detects physiological signals and joint motions, demonstrating potential for wearable and intelligent sensing applications. This work provides a strategy to improve the mechanical reliability and sensing performance of biomass-derived carbon aerogels.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3835-0

Multifunctional Molecule-Aided Intercalation of Metal Ions into Graphene Oxide Membrane for CO2 Capture

The development of high-performance CO2 separation membranes is critical for advancing carbon capture technologies. Two-dimensional (2D) material membranes, with tunable interlayer nanochannels functionalized by nanomaterials (e.g., metal ions), are promising for CO2 capture. However, achieving uniform nanomaterial distribution without compromising separation performance remains a challenge. Here, we propose a multifunctional molecular immobilization strategy to fabricate a metal ion intercalated graphene oxide (GO) membrane with enhanced CO2 capture performance. The multifunctional molecule sodium p-aminobenzenesulfonate (SPABS) enables in situ and uniform distribution of Na+ in the interlayer channels of the GO membrane. The amino groups of SPABS undergo nucleophilic addition reactions with epoxy groups on GO sheets, resulting in stable interlayer channels. Meanwhile, the hydrophilic sulfonic acid groups enhance water adsorption capacity in the GO interlayer channels, synergizing with Na+ to form active sites that facilitate fast and selective transport of CO2 over N2. The resulting membrane exhibits enhanced CO2 capture performance. A large-sized membrane (15 cm × 20 cm) fabricated by scalable blade-casting shows reproducible performance. This work provides insights and a tool for tailoring nanochannels of 2D material membranes for molecular separation.

Chinese Journal of Environmental Engineering2026DOI: 10.12030/j.cjee.202509093

Insights from the EU Green Claims Directive and Related Policies for Carbon Dioxide Removal in China

Amid intensifying global warming, carbon emission reduction and carbon dioxide removal (CDR) have become central to climate governance. In March 2023, the European Commission proposed the Green Claims Directive (GCD) to combat greenwashing and enhance the reliability, comparability, and verifiability of environmental claims. The GCD, together with the Empowering Consumers for the Green Transition Directive, the Carbon Removal Certification Framework, and the European Sustainability Reporting Standards, forms a policy cluster supporting the EU's green transition and CDR deployment. China, as a major greenhouse gas emitter, has made progress in renewable energy and national carbon market construction, yet its total emissions remain high, CDR technologies are nascent, and CCUS deployment is economically oriented, mainly in enhanced oil recovery. This study systematically reviews the legislative background, core objectives, and synergistic logic of the GCD and related policies, focusing on requirements for CDR certification, third-party verification, and carbon credit regulation. It compares Chinese and EU carbon markets in coverage, allowance allocation, and MRV systems. The analysis indicates that EU experience in policy integration, technical standardization, and market maturity can inform China's policy framework, technology pathways, and market efficiency, supporting large-scale CDR and the 'dual carbon' goals.

Journal of Fuel Chemistry and Technology2026DOI: 10.1016/S1872-5813(25)60611-6

Identification of Coal Characteristics by Near-Infrared Spectroscopy: Machine Learning Predictions and Experimental Validations

Rapid and accurate determination of coal properties is critical for process optimization, quality control, and supply chain management in the coal industry. This study integrates near-infrared (NIR) spectroscopy with machine learning algorithms to develop a fast and reliable framework for predicting coal components. Five algorithms—support vector machine (SVM), random forest (RF), temporal convolutional network (TCN), one-dimensional convolutional neural network (1D CNN), and gated recurrent unit (GRU)—were employed for regression modeling. Among these, the TCN model achieved the lowest mean absolute error (MAE) of 0.505, while the RF model exhibited the lowest root mean square error (RMSE) of 0.618, indicating robust predictive accuracy on the test set. The TCN model also demonstrated superior generalization with the lowest coefficient of variation (CV) of 0.042. Single-output models revealed differential performance: TCN was optimal for ash content prediction, while RF excelled for fixed carbon and low calorific value. Considering model parameters, computation time, and accuracy, RF, 1D CNN, and TCN were identified as the most efficient. SHAP value analysis identified key spectral peaks influencing predictions, with peak 52 (1141.35–1157.65 nm) showing the highest impact across all models. Distinct peaks were associated with specific components: peak 46 (1173.89–1179.23 nm) for ash, peak 18 (1382.19–1388.10 nm) for moisture, and peaks 5 and 28 (1914.79–1920.46 nm and 1267.38–1270.48 nm) for fixed carbon. This research provides a novel method for rapid coal testing and offers insights applicable to component analysis in other fields.

Journal of Environmental Engineering Technology2026DOI: 10.13205/j.hjgc.202606008

Research Advances in Resin-Enhanced Electrosorption for Water Treatment

Resin-enhanced electrosorption for water treatment significantly improves ion adsorption efficiency and selectivity through synergistic effects, making it a research hotspot in the water treatment field. This technology provides an innovative solution to the bottlenecks of kinetic lag and insufficient selectivity by modulating electrode-solution interface behavior in multiple dimensions. Current technological advances include the following: a simple integration method enables desalination efficiency to exceed 92.3%; resin-coated composite electrodes eliminate the co-ion effect and achieve a 42% increase in total salt adsorption capacity; resin-derived porous carbon electrodes with tunable pore structures possess three to five times the adsorption capacity of commercially available activated carbon; and by enhancing solution convection and electrophoretic convection, the resin-filling strategy achieves a high desalination rate of (670 ± 20) mg/(L·h). Studies have demonstrated that different material combinations can achieve targeted optimization of adsorption performance based on specific water quality characteristics. Future research directions may focus on: developing intelligent resin materials with electromagnetic responsiveness; constructing a multi-scale structural design theory for resin-electrode systems; and establishing a cross-scale model integrating electrochemistry, fluid dynamics, and interface science for comprehensive analysis. In particular, in-depth studies are needed on the dynamic behavior of resin-based flow electrodes under electric/magnetic field regulation, as well as the precise construction of catalytic sites on the resin surface. This review aims to promote the widespread application and efficient practice of this technology in water treatment, providing a theoretical foundation and scientific basis for the future development of high-efficiency, selective, and stable electrosorption technologies.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3869-7

Micro-EDL Engineered Ionogels Enable Ultra-Sensitive Iontronic Pressure Sensing over a Broad Range

Iontronic capacitive pressure sensors (ICPSs) are pivotal for wearable technology, yet their performance is constrained by an inherent trade-off between sensitivity and detection range. Here, we introduce a micro-electric double layer (micro-EDL) engineering strategy to overcome this limitation. This is realized through a nanocomposite dielectric where multi-walled carbon nanotubes (MWCNTs) form a percolated network, generating a dense array of pressure-responsive nano-capacitors. Synergistically integrating a hierarchical MoS2/NiCo-LDH electrode provides abundant pseudocapacitive interfaces. The resulting sensor exhibits an ultrahigh sensitivity of 67,095 kPa−1 at 1 kHz, a broad detection range up to 1.3 MPa, rapid response and recovery times of 4 ms and 5 ms, respectively, and outstanding durability exceeding 18,000 cycles. Practical validation demonstrates 100% classification accuracy in recognizing complex gestures and gait patterns, underscoring its real-world applicability. These findings establish micro-EDL engineering as a promising route for advancing next-generation iontronic devices, offering insights into their electrochemical mechanisms.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3939-4

Isolated Mn2+-activated near-infrared phosphors under nephelauxetic effects and strong crystal field

Broadband near-infrared (NIR) phosphors with longer wavelengths are critically needed for deep-tissue biomedical imaging and other emerging applications. However, the detailed mechanism of Mn2+-activated NIR emission remains elusive. Guided by the nephelauxetic effect theory, sulfide phosphors with strong covalent bonding are promising for achieving long-wavelength Mn2+ luminescence. This work reports a series of M(Ga, In)2S4:Mn2+ (M = Ca, Sr, Ba) phosphors featuring strong crystal field environments, and for the first time the luminescence behaviors of Mn2+-doped MIn2S4 (M = Sr, Ba). Preferential site occupancy leads to significant differences between MGa2S4:Mn2+ (M = Ca, Sr) and MIn2S4:Mn2+ (M = Sr, Ba) despite the same crystal structure. Severe polyhedral distortion enhances ultrawideband deep-red to NIR luminescence (600–850 nm, FWHM ≈ 123–257 nm), far superior to similar materials. Fabricated pc-LED devices demonstrate excellent vascular imaging and plant illumination capabilities. This study provides new insights into the NIR luminescence of isolated Mn2+.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3967-x

Phase Distribution Control in Thermally Evaporated Perovskite Films for Speckle-Free Laser Imaging

Metal-halide perovskites exhibit exceptional optical gain, narrow emission linewidths, and high emission efficiency, positioning them as promising candidates for next-generation lasers. Thermal evaporation, a mature semiconductor fabrication technique, offers scalability, yet monitoring phase distribution during deposition remains challenging. This study systematically investigates and regulates thermally evaporated FAxCs0.8PbBr3 perovskite films by tuning formamidinium (FA) content to optimize phase distribution. At intermediate FA content, films achieve a balanced distribution of n=2 to n=5 quantum-well phases, facilitating ultrafast carrier transfer (<0.31 ps) and suppressing nonradiative recombination. FA+ actively incorporates as an A-site cation, promoting ordered crystallization and reducing defect densities. The optimized films exhibit a net modal gain of 1041 cm−1 and a gain lifetime of 129 ps. Benefiting from efficient internal scattering, the threshold for cavity-free random lasing is reduced to below 5 μJ/cm2 at room temperature. The low spatial coherence of random lasing enables speckle-free imaging with a speckle contrast as low as 0.011 and improved contrast-to-noise ratios across all spatial frequencies. This work provides a scalable strategy for perovskite composition-phase engineering, advancing speckle-free laser imaging systems compatible with semiconductor-grade, large-area manufacturing.

Environmental Chemistry2026DOI: 10.7524/j.issn.0254-6108.2025041805

Evaluation of Selenium Bioavailability in Naturally Enriched Paddy Soils Based on Diffusive Gradients in Thin Films (DGT) and Its Influencing Factors

Selenium (Se) is an essential trace element for mammals, yet no universally applicable method exists for assessing soil Se bioavailability. This study validated the feasibility of diffusive gradients in thin-films (DGT) technology for accurately evaluating Se bioavailability in paddy soils under natural conditions, and analyzed Se migration in the soil-plant system, soil kinetic characteristics, and the influence of physicochemical properties on Se bioavailability. Rice plants and corresponding rhizosphere soil samples were collected and analyzed using three traditional extraction methods alongside DGT. Results showed that 96.7% of soil samples and 66.7% of rice samples met the selenium-rich standard, and Se content measured by DGT most accurately reflected soil Se bioavailability. The bioconcentration factor (BCF) of different rice plant parts indicated generally low Se enrichment in grains, with primary enrichment in rice roots. Correlation analysis revealed that adjustments in soil pH, organic matter (SOM), cation exchange capacity (CEC), and sulfur (S) content could effectively improve soil Se bioavailability. These findings underscore DGT's superiority over conventional extraction methods for predicting Se uptake, offering a robust tool for managing selenium-rich agricultural resources.

Journal of Environmental Engineering Technology2026DOI: 10.13205/j.hjgc.202608023

Water Leaching Dechlorination of Zinc-Containing Steel Dust Sludge

Zinc-containing steel dust sludge, a by-product of steelmaking, contains high levels of chlorine (Cl) along with valuable metals such as Fe, Zn, K, and Na. When recycled into the steel production process, Cl accumulates, causing sintering instability and severe corrosion of blast furnace linings. This study investigated water leaching for Cl removal from zinc-containing steel dust sludge. Under optimal conditions (liquid-to-solid ratio 5 mL/g, temperature 70 °C, time 60 min, rotation speed 160 r/min), the Cl leaching rate reached 87%. Furthermore, a three-stage countercurrent water washing process at a liquid-to-solid ratio of 6 mL/g and room temperature for 45 min achieved a Cl leaching rate exceeding 90%. The water washing also reduced the leaching toxicity of metals in the sludge to a certain extent. Characterization via XRD, SEM, FT-IR, and XPS revealed that water washing primarily dissolved soluble chlorides (NaCl, KCl, etc.), increasing the specific surface area from 2.71 to 10.11 m²/g and average pore size from 12.83 to 16.29 nm. These findings provide theoretical and technical support for efficient Cl removal from zinc-containing steel dust sludge, facilitating its safe resource utilization.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-4067-4

Highly stable halide perovskite quantum dots embedded in nanoporous glass via Pb2+ anchored nano-confined aqueous synthesis

Confined growth of metal halide perovskite quantum dots (QDs) in porous matrices yields improved stability and sensitivity for their implementation in luminescent chemical sensing applications. Here, we realized the synthesis of highly stable (water, photo, and thermal) and luminescent CsPbX3 QDs within nanoporous glass (NG). This is achieved by a nano-confined aqueous synthesis of CsPbBr3 QDs in Pb-anchored NG. Benefiting from strong Pb–O–Si chemical bonding between the perovskite QDs and the NG matrix, the stability of the encapsulated perovskite QDs is significantly enhanced. The emission of the perovskite NG can be tuned from 440 to 760 nm. By integrating green- and red-emitting perovskite NG onto a blue LED chip, stable WLEDs were successfully fabricated. This facile approach enables the integration of ultra-stable perovskite QDs within transparent porous monoliths toward diverse luminescent chemical sensing applications.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4125-8

Accelerated DFT-Assisted Screening of Interfacial Modification Materials for High-Performance Perovskite Solar Cells

Perovskite solar cells (PSCs) require advanced interfacial modification materials to mitigate defects and ion migration that limit efficiency and stability. This study presents a low-cost, highly efficient screening methodology based on density functional theory (DFT) calculations to identify superior interface modifiers. The effectiveness of this method is experimentally validated. Methyl 1H-1,2,4-triazole-3-carboxylate (TZMC) is screened as a superior molecule that simultaneously passivates perovskite defects and suppresses ion migration through a synergistic effect: coordination with Pb2+ via carbonyl oxygen and imidazole nitrogen, and stabilization of I− via N–H···I hydrogen bonding. This mechanism reduces non-radiative recombination, enhancing both open-circuit voltage (VOC) and fill factor (FF). TZMC-modified PSCs achieve a champion power conversion efficiency (PCE) of 25.44% and significantly improved operational stability under continuous illumination and resistance to water/oxygen. Comprehensive characterization confirms reduced defect density and increased ion migration barriers. This work demonstrates the success of DFT-guided design in advancing interfacial modification materials for high-performance PSCs, transforming interface engineering from trial-and-error to rational design and providing a framework for high-throughput screening.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-4098-8

A Highly Fluorescent Tumor-Targeting Photosensitizer for DSLR Camera Image-Guided Two-Photon Photodynamic Therapy

Fluorescence image-guided photodynamic therapy (PDT) enables real-time monitoring of photosensitizer biodistribution and metabolism for optimized treatment timing. However, its application remains limited by reliance on high-end imaging systems. To address this, we designed three novel small-molecule photosensitizers (TTNb, TTAn, TTPh) based on a 2-vinylbenzoic acid scaffold, functionalized at the 5-position with nitro, amino, or hydrogen groups. Replacing the nitro group with amino or hydrogen switched aggregation behavior from aggregation-induced emission (AIE) to aggregation-caused quenching (ACQ), accompanied by a red-to-green fluorescence shift and subcellular relocation from liposomes to lysosomes. These findings establish design principles for ratiometric nitroreductase probes and enable systematic comparison between AIE and ACQ photosensitizers. Among these, TTAn exhibited superior cellular uptake (2800 times higher than Ce6 in Eca-109 cells), specific lysosomal targeting, balanced reactive oxygen species (singlet oxygen/superoxide anion) generation, and intense fluorescence. Under white light irradiation, TTAn achieved an IC50 of 21 nM, surpassing Ce6 by 50-fold. Notably, TTAn produced strong fluorescence in mice tumors under both one- and two-photon excitation, detectable using conventional imaging tools (smartphones, DSLR cameras) or even visible to the naked eye, confirming outstanding tumor specificity. Leveraging these advantages, TTAn enabled successful image-guided two-photon PDT in Eca-109 tumor-bearing mice with a single treatment, demonstrating potent therapeutic efficacy and biosafety. This work provides a strategic blueprint for developing small-molecule theranostic agents that operate without complex fluorescence imaging systems.