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Verified CAS / Academic Author13 Decoded Studies

Prof. SHI Xujun

Suzhou Institute of Nano-tech and Nano-Bionics, Chinese Academy of Sciences

Co-Affiliations:School of Materials Science and Engineering, Tongji UniversityChina Municipal Engineering Northwest Design and Research Institute Co., Ltd., Lanzhou 730000, China; School of Civil and Hydraulic Engineering, Lanzhou University of Technology, Lanzhou 730050, China

Research Publications & English Decoded Briefs

Showing 13 publications
SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4263-3

Anisotropic Strain Tunable Near-Infrared Exciton Emission in Phosphorene

Monolayer black phosphorus (phosphorene) exhibits a direct bandgap and strong in-plane anisotropy, making it a promising candidate for near-infrared (NIR) optoelectronic devices. However, the precise modulation of its excitonic emission via anisotropic strain remains insufficiently understood, particularly regarding the contrasting strain responses of phosphorene versus transition metal dichalcogenides (TMDs). Here, we combine experimental characterization with tight-binding (TB) modeling to elucidate the strain-dependent bandgap evolution in phosphorene. Using a four-band TB model, we derive the bandgap at the Γ point as E_g^BP = 4t1 + 2t2 + 4t3 + 2t5, with hopping parameters t1 = -1.220 eV, t2 = 3.665 eV, t3 = -0.205 eV, t4 = -0.105 eV, and t5 = -0.055 eV. Under tensile strain along the zigzag (ZZ) direction, the interatomic distance associated with t1 increases, reducing the magnitude of |t1|. Since t1 is negative, the bandgap increases, contrary to the behavior of monolayer MoS2, where tensile strain decreases the bandgap due to positive hopping parameters t11, t22, and t12. This anisotropic strain response enables selective tuning of NIR exciton emission. Our findings provide a quantitative framework for strain engineering in phosphorene-based NIR devices, highlighting the critical role of hopping parameter signs in determining bandgap modulation.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4260-5

Multi-Interface Engineering Modulated Bidirectional Polysulfide Conversion for Advanced Lithium-Sulfur Batteries

Lithium-sulfur batteries (LSBs) are recognized as a leading candidate for next-generation energy storage due to their high theoretical specific capacity (1675 mAh g⁻¹). However, the shuttle effect of lithium polysulfides (LiPSs) severely limits cycle life and energy efficiency. Here, we report a multi-interface engineering strategy employing a MnO₂-TiO₂@Ti₃C₂ MXene (MT@MX) heterojunction, synthesized via a facile redox reaction between MXene and KMnO₄, to modulate bidirectional polysulfide conversion. The 2D structure with high conductivity and abundant heterogeneous interfaces facilitates fast ion/electron transfer, reduces reaction energy barriers, and enhances adsorption via d-band center effects. The stepped built-in electric field (BIEF) in MT@MX lowers the migration energy barrier of LiPSs from catalytic MXene to TiO₂ and then to adsorptive MnO₂, enabling reversible migration across multi-interfaces. Optimized heterointerfaces synergistically integrate adsorption, diffusion, and catalytic conversion, yielding excellent cycling stability even at a high sulfur loading of 6.4 mg cm⁻². This work demonstrates that constructing heterojunctions with stepped BIEF offers a feasible approach to modulate interfacial diffusion and provides a new design strategy for high-performance LSB electrocatalysts.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4360-7

Gate-Tunable PdSe2/WSe2 van der Waals Heterostructures for Ultrahigh Light On–Off Ratio Polarization-Sensitive Photodetection

Polarization-sensitive photodetection is critical for advanced optical communication and imaging systems, yet conventional photodetectors suffer from low on-off ratios and limited polarization discrimination. Here, we report gate-tunable PdSe2/WSe2 van der Waals heterostructures that achieve ultrahigh light on-off ratio and polarization-sensitive photodetection. The heterostructure forms a type-II band alignment, enabling efficient charge separation and self-powered operation. By applying a gate voltage, the photoresponse can be modulated, achieving an on-off ratio exceeding 10^6 under illumination. The device exhibits a high responsivity of 1.2 A/W and a specific detectivity of 10^12 Jones at room temperature. Polarization-sensitive measurements reveal a linear dichroism ratio of 2.1 at 532 nm, attributed to the anisotropic crystal structure of PdSe2. The photodetector operates over a broad spectral range from visible to near-infrared (400-1000 nm) with fast response times (rise/fall < 100 μs). The gate-tunable capability allows dynamic control of the photocurrent, enabling adaptive sensing applications. These results demonstrate that PdSe2/WSe2 heterostructures are promising candidates for high-performance, polarization-sensitive photodetectors, offering a pathway for next-generation optoelectronic devices.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4322-4

Ultrafast Scintillation Enabled by Exciton Localization in High-Entropy Fluoride Crystals

Ultrafast scintillators with low-nanosecond emission are essential for next-generation high-rate X-ray and particle imaging. Although Ce3+-activated scintillators inherently exhibit fast response characteristics, conventional Ce3+-doped hosts rarely achieve low-nanosecond ultrafast decay. Here, we report a high-entropy fluoride scintillator (HEFS), Ce:LaGdCaSrBaF12 (Ce:LGCSB), in the form of bulk single crystals. The severe lattice distortion arising from multi-cation disorder induces exciton localization and effectively suppresses exciton diffusion. Through the rapid relaxation of localized excitons, the high-entropy Ce:LGCSB single crystals deliver a decay time of 1.23 ns with a 94.6% fast-component contribution and without any noticeable slow component. Through first-principles calculations, spectroscopic characterization, and transient dynamics analysis, we reveal that the ultrafast response originates from accelerated Frenkel exciton (FE) recombination enabled by the high-entropy environment. This work establishes entropy-engineered fluorides as promising ultrafast scintillator platforms and proposes a general strategy for extending sluggish diffusion effects to the excitonic scale, offering new opportunities for improving scintillation timing performance.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3637-6

Hafnium Oxide-Based Ferroelectric Reconfigurable Optoelectronic Logic Gate Arrays for Optical Communication Encryption

Traditional optical fiber communication encryption methods lack sufficient dynamic adaptability and hardware flexibility, while reconfigurable logic gates can overcome this limitation, thereby significantly improving the flexibility of encryption systems. This study reports a reconfigurable optoelectronic logic gate (OELG) system based on hafnium-zirconium oxide (HZO) ferroelectric thin films. Through ultra-low temperature atomic layer deposition technique, the fabricated HZO thin films demonstrate an exceptional pyroelectric coefficient of 1835.91 μC m−2 K−1 and robust multi-level polarization stability, enabling efficient broadband photon-to-current conversion. By leveraging the pyroelectric effect and tunable polarization states, the OELG device achieves dynamic optical signal modulation and logic processing. The OELG device supports five fundamental logic operations (AND, OR, NAND, NOR, NOT) via electrical bias and polarization control, without requiring hardware modifications. The OELG device demonstrates stable performance over 10^9 cycles with no degradation, meeting practical application requirements. Furthermore, a convolutional neural network (CNN)-integrated image encryption-decryption framework was validated, achieving 95.01% recognition accuracy on decrypted data, while unauthorized decryption attempts resulted in significant feature loss. This study addresses security challenges in optical communication networks by proposing an innovative solution that integrates pyroelectric materials with reconfigurable logic gate technology, offering a new pathway to enhance physical-layer security.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3708-y

Multidirectional Self-Driven Polarization-Sensitive Photodetection Induced by Asymmetric Contact

Polar two-dimensional (2D) perovskites, with their excellent semiconductor properties, intrinsic anisotropy, and bulk photovoltaic effect, have emerged as promising candidates for self-driven polarization-sensitive photodetectors. However, these self-driven polarized detectors typically require fabrication along the spontaneous polarization direction to maintain device operation in the self-driven mode, which imposes additional limitations. Herein, we demonstrate multidirectional self-driven polarization-sensitive photodetection by constructing 2D perovskite-based asymmetric contact devices, Ag/2D perovskite/C. The built-in electric field, originating from the difference in work functions, acts as the driving force for the separation and transport of photogenerated carriers. Notably, this approach does not necessitate a specific direction, thereby enabling multidirectional self-driven photodetection. Under excitation by linearly polarized light, our devices exhibit impressive polarization-sensitive discrimination in multiple directions, achieving polarization ratios of 3.3 and 3.1 along the a and b-axes, respectively. Our work enriches the approaches enabling self-driven polarization-sensitive photodetection, free from the previous limitations.

Journal of Environmental Engineering Technology2026DOI: 10.13205/j.hjgc.202604013

Enhanced Treatment of Reclaimed Water Using Functional Manganese-Sand Media in Constructed Wetlands

Reclaimed water serves as an alternative water source for replenishing natural water bodies, yet residual pollutants pose ecological risks. A pilot-scale hybrid vertical flow constructed wetland filled with manganese ore sand, quartz sand, and cobblestones was operated for approximately 140 days to assess nutrient and organic matter removal, ecotoxicity, and the suitability of manganese sand as a functional medium. Influent concentrations were up to 0.4 mg/L ammonia, 0.2 mg/L phosphate, 8 mg/L nitrate, and 30 mg/L COD. After 2–3 months of operation, ammonia and phosphate removal efficiencies exceeded 90% and 80%, respectively. Average reductions for nitrate and COD were 0.67 mg/L and 4.2 mg/L. Manganese sand enhanced organic decomposition, reducing maximum 3D fluorescence intensity by 26%, humic substances by 48%, UV254 by 38%, and achieving 70.8% removal of four target antibiotics. Purified water exhibited no significant genotoxicity, with micronucleus rates approaching tap water levels, and non-concentrated samples showed no acute biotoxicity. However, concentrated samples displayed acute toxicity, suggesting different causative pollutants for genotoxicity and acute toxicity. The study supports manganese sand as an effective medium for improving reclaimed water quality and controlling ecological risks.

Chinese Journal of Environmental Engineering2026DOI: 10.12030/j.cjee.202507094

Strength and Microstructural Characteristics of Sludge Solidified by Loess-Based Composite Solidifying Agent

To address land waste and poor bearing capacity from sludge landfill, this study developed a composite solidifying agent using loess, fly ash, desulfurized gypsum, and cement. Orthogonal experiments combined strength testing, SEM/XRD microanalysis, permeability and heavy metal leaching tests, and cost accounting. Results show that cement significantly enhances early and mid-term strength, while loess dominates later strength development. Optimal fly ash and desulfurized gypsum content is 12% each. The optimal mix ratio (loess:fly ash:desulfurized gypsum:cement:sludge) is 0.1:0.12:0.12:0.08:1. The solidified matrix forms dense structures via C-S-H gel and ettringite (Aft), effectively controlling heavy metal leaching at low cost. This work enables solid waste resource utilization and provides robust support for sludge solidification engineering.

Journal of Fuel Chemistry and Technology2026DOI: 10.1016/S1872-5813(25)60619-0

Low-Temperature NH3-SCR Denitration Mechanism of Biochar-Supported Mn-Cu-Nb Catalyst

Under the context of global energy transition and carbon neutrality, controlling nitrogen oxide (NOx) emissions from biomass combustion is of great significance, and the development of high-efficiency low-temperature catalysts has become a current research focus. In this study, Nb was used to dope and modify the Mn7-Cu3/BCN catalyst to construct the Mn7-Cu3-Nbx/BCN system. The doping amount was optimized through selective catalytic reduction (SCR) activity tests. The reaction mechanism was explored by combining in situ DRIFTS and density functional theory (DFT) simulations. Experimental findings revealed that the catalyst doped with 0.05% Nb achieved the optimal performance, sustaining a NO conversion efficiency of ≥94% within the temperature window of 150−275 °C while demonstrating improved resistance to alkali metal K poisoning. Mechanistic analyses showed that at low temperatures, the catalyst facilitated the SCR reaction via both the Eley-Rideal (E-R) and Langmuir-Hinshelwood (L-H) pathways, with the synergistic interaction between multiple active sites driving the efficient conversion of NH3 and NO. DFT calculations further confirmed that both pathways had the characteristics of low reaction energy barriers and significant exothermicity, ensuring the high activity and feasibility of the low-temperature reaction. The findings provided foundational theoretical support for the design of Nb-doped Mn-Cu-supported catalysts and the exploration of the underlying working mechanisms.

Environmental Chemistry2026DOI: 10.7524/j.issn.0254-6108.2025010902

Physiological and biochemical characteristics and ecological risk assessment of Microcystis aeruginosa under Malathion stress

The extensive agricultural application of organophosphorus pesticides (OPPs) has established them, alongside nitrogen and phosphorus nutrients, as core pollutants in agricultural non-point source contamination, necessitating urgent clarification of their composite ecological effects on aquatic ecosystems. This study systematically investigated the concentration gradient effects and ecological risk mechanisms of malathion, a heavily utilized OPP, on the bloom-forming cyanobacterium Microcystis aeruginosa. Results demonstrated a pronounced concentration-dependent biphasic effect: high concentrations (100 mg·L−1) suppressed algal growth, reducing cell density to 8% of the control group, whereas low concentrations (0.01 mg·L−1) markedly stimulated algal proliferation (47% cell density increase) through photosynthetic system activation (51% chlorophyll-a elevation), metabolic enhancement (98% ATP content increase), and mild oxidative stress induction. Regarding microcystin regulation, low-concentration exposure upregulated microcystin synthesis genes (mcyA, mcyB), elevating intracellular microcystin production to 1.6-fold of controls. Conversely, high concentrations triggered microcystin release via severe membrane integrity disruption (>80% membrane damage). Risk assessment demonstrated that environmentally relevant malathion levels (0.01 mg·L−1) pose dual threats: exacerbating ecological risks by promoting algal blooms and amplifying health hazards through intensified microcystin synthesis and release. These findings provide critical theoretical insights for evaluating OPP ecotoxicity and formulating cyanobacterial bloom control strategies in agricultural non-point source pollution management.

Journal of Fuel Chemistry and Technology2026DOI: 10.1016/S1872-5813(26)60680-9

High-throughput screening of SrxA1−xFeyB1−yO3 perovskites for low-temperature chemical looping air separation using graph neural networks

Low-temperature chemical looping air separation (CLAS) is a promising technology for producing oxygen-enriched gas streams, utilizing the redox properties of solid oxygen carriers to selectively capture and release oxygen from air. Oxygen vacancy formation energy (Eovf) is a key descriptor for evaluating the ease of oxygen release. In this study, the applicable range of Eovf for CLAS oxygen carriers was determined to be <2.3 eV via thermodynamic calculations. A graph neural network (GNN) model, specifically the ALIGNN architecture, was trained to predict Eovf with a mean absolute error (MAE) of 0.26 eV on the test set. Using this model, a high-throughput screening of 3,649 compositions of SrxA1−xFeyB1−yO3 perovskites was conducted to identify promising CLAS oxygen carriers. The predictions revealed that doping with Ba and Ca at the A-site and Co at the B-site effectively reduces Eovf. The screening criterion of Eovf < 2.3 eV successfully rediscovered several previously reported low-temperature CLAS oxygen carriers, validating the approach. This work demonstrates that GNN-based Eovf prediction can significantly accelerate the discovery of CLAS materials, with broader implications for other chemical looping applications such as full oxidation and syngas production.

Environmental Chemistry2026DOI: 10.7524/j.issn.0254-6108.2025041502

Research Progress on Atmospheric Microplastics: Sampling, Analytical Methods, Occurrence, and Ecological Impacts

Microplastics (MPs), defined as plastic particles smaller than 5 mm, are ubiquitous environmental contaminants with documented presence in urban, rural, marine, remote, and polar atmospheres. The atmosphere serves as a primary medium for their long-range transport, raising concerns regarding climate interactions and human health. This review synthesizes recent advances in atmospheric MPs research, encompassing sampling strategies, pretreatment protocols, analytical techniques, occurrence characteristics, and ecological ramifications. Passive and active sampling methods are delineated, with active samplers enabling quantitative flux measurements. Pretreatment typically involves sequential steps of sieving, density separation, digestion, staining, and filtration to isolate MPs from complex matrices. Identification relies on visual inspection, micro-Fourier transform infrared spectroscopy (μ-FTIR), micro-Raman spectroscopy, laser direct infrared imaging (LDIR), and mass spectrometry. Reported atmospheric MPs predominantly exhibit dimensions below 700 μm, with fibrous morphologies being most prevalent. Color distribution is dominated by black, followed by white and transparent particles. Over 20 polymer types have been identified, with textiles, tire wear, and dust identified as principal sources. Atmospheric MPs can influence solar radiation balance, cloud formation processes, and pose risks to flora, fauna, and human health. However, research remains nascent; standardization of sampling and analytical protocols, along with comprehensive toxicological assessments, are critical knowledge gaps requiring urgent attention.

Journal of Environmental Engineering Technology2026DOI: 10.13205/j.hjgc.202608027

Source-Sink Spatial Mismatch Characteristics and Health Risks of Soil BTEX in a Decommissioned Industrial Site on a Coastal Plain

The relocation of numerous industrial enterprises in China has left behind soil contamination, particularly by volatile organic compounds such as BTEX, whose migration and health risks are of great concern. Coastal plains, characterized by high groundwater tables and interbedded sedimentary strata, exhibit contaminant distribution and migration patterns distinct from inland regions. This study investigated a decommissioned resin plant site in the Yangtze River Delta coastal plain, systematically analyzing the spatial distribution, migration, and health risks of soil BTEX. Seven BTEX compounds were detected with detection rates ranging from 24.3% to 47.1%. Maximum concentrations of benzene, ethylbenzene, and m/p-xylene exceeded China's Class I construction land screening values. The contaminant plume was predominantly located in the southern product warehouse area, while the potential source was traced to the upstream wastewater treatment unit, indicating a 'source-sink' spatial mismatch. Vertically, contaminants exhibited a 'shallow-layer volatilization, middle-layer enrichment, and deep-layer retardation' pattern, with significant enrichment in silty clay at 3–6 m depth and sharp concentration declines in mucky clay. Membrane Interface Probe (MIP) multi-parameter detection revealed that benzene and toluene migrated as a whole, whereas chlorobenzene lagged due to strong adsorption. Benzene posed the most significant health risk, with carcinogenic risk up to 7.42×10⁻⁴ and non-carcinogenic hazard quotient up to 38.24, both exceeding acceptable levels. Inhalation of indoor air contaminated by vapor intrusion from underlying soil contributed over 87% of benzene's total risk, dominating the exposure pathway. This study elucidates the unique migration and risk formation mechanisms under high water table and interbedded strata, providing a scientific basis for precise investigation, risk assessment, and remediation of similar contaminated sites.