SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-026-4312-8
Carbazole phosphonic acid-based self-assembled molecules (SAMs) serve as effective hole-selective contacts in organic solar cells (OSCs), yet their molecular packing and aggregation behavior during solution processing remain difficult to control, limiting hole transport and device durability. This study introduces a polymer-templated self-assembly strategy to regulate molecular organization by one-step spin-coating a blend of [2-(9H-carbazol-9-yl)ethyl]phosphonic acid (2PACz) and PEDOT:PSS. The polycationic PEDOT+ framework acts as a template, providing supplementary anchoring interactions that promote ordered molecular arrangement and suppress unfavorable agglomeration. Pronounced face-on orientation and enhanced structural coherence of 2PACz within the polymer matrix are evidenced. The templated ordering improves vertical charge transport, interfacial homogeneity, and film morphology. In binary OSCs based on PM6:BTP-eC9, the hybrid hole transport layers (HTLs) yield a champion power conversion efficiency (PCE) of 20.26%, with an open-circuit voltage (VOC) of 0.874 V, a short-circuit current (JSC) of 28.97 mA cm-2, and a fill factor (FF) of 80.02%. Devices incorporating hybrid HTLs exhibit exceptional operational stability, retaining over 90% of initial PCE (T90) after 405 h of continuous operation at the maximum power point (MPP). This work establishes polymer-directed SAM assembly as a scalable route to simultaneously optimize nanoscale molecular packing, interfacial energetics, and long-term device stability for high-performance OSCs.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-026-4391-5
Self-assembled monolayers (SAMs) enable precise tuning of the ITO/active layer interfacial dipole, yet their impact on the crystallization kinetics of the overlying active layer remains poorly understood, limiting their potential in high-efficiency organic solar cells. This study introduces THPC, a self-assembling material with an extended carbazole core and heteroatom substitution, as a hole transport layer (HTL). Unlike the hydrophilic PEDOT:PSS, THPC exhibits low surface energy, providing a favorable template that extends the film formation kinetics of the PM6:L8-BO-X blend by nearly 1.4 times, mitigating the explosive nucleation prevalent in PM6-based active layers. This promotes a highly ordered fibrous morphology and enhances vertical phase separation. The deep work function of THPC (5.32 eV) increases the built-in potential, reduces interfacial trap density, and facilitates charge extraction. Consequently, non-radiative recombination loss decreases from 0.243 eV to 0.227 eV, and the open-circuit voltage rises from 0.866 V to 0.883 V, yielding a power conversion efficiency (PCE) of 20.19%, outperforming the PEDOT:PSS control (18.67%). This finding is confirmed across multiple Y-series acceptors, all approaching 20% PCE. Notably, the D18:L8-BO system achieves a PCE of 20.55%, demonstrating broad applicability.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-026-4342-3
Electron acceptors containing single-bond-linked building blocks offer attractive advantages for organic solar cells owing to their synthetic simplicity and structural modularity. However, achieving backbone planarity without compromising electronic compatibility remains a persistent challenge. Conventional conformational locking strategies based on alkoxy substitution can effectively suppress torsional freedom but often elevate the highest occupied molecular orbital energy level, limiting compatibility with widely used donor polymers. Here, we report a partially fused electron acceptor design that achieves intrinsic backbone planarity through heterocycle selection rather than side-chain-assisted conformational locking. By incorporating a benzodifuran core and furan-thiophene linkages, the resulting acceptors exhibit a near-coplanar backbone geometry as revealed by density functional theory calculations, without the need for electronically perturbing alkoxy groups. Devices based on the optimized acceptor (BDF-1) deliver a binary power conversion efficiency of 12.2%, and further improvement to 19.5% is achieved in a ternary blend with PM6 and BTP-eC9. The enhanced performance is accompanied by favorable morphology, balanced charge transport, and suppressed recombination losses. This work provides molecular-level insight into partially fused acceptor design and demonstrates that heteroatom-guided conformational locking offers a viable strategy for expanding the design space of acceptors with single-bond-linked building blocks while maintaining compatibility with mainstream donor systems.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-026-4114-5
The precise and controllable synthesis of one-dimensional (1D) and two-dimensional (2D) heterostructures, coupled with the manipulation of their atomic and electronic configurations, is of paramount significance. However, due to the synthetic challenges associated with graphyne (GY) materials, their integration into 1D/2D heterostructures remains considerably difficult. Herein, we demonstrate a post-synthetic intercalation strategy for tellurium onto Ag(111), enabling the controllable fabrication of 1D-GY-nanowire/2D-AgTe-monolayers heterostructures. Scanning-probe microscopies are employed to characterize morphological evolution during the intercalation process. Scanning tunneling spectroscopy results confirm that AgTe monolayer intercalation induces interfacial decoupling of the graphyne nanowires. Density functional theory calculations demonstrate that work function-driven Fermi level modulation via interfacial charge engineering assigns the 1D-GY-nanowire/2D-AgTe-monolayers heterostructures as type-I heterostructures. Our work not only significantly advances the fundamental understanding of interfacial interactions in 1D/2D heterostructures but also presents a scalable strategy for designing heterostructures with tailored electronic functionalities, thereby opening new avenues for applications in advanced nanoelectronics and optoelectronic devices.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-025-3828-y
The rapid development of halogen-free solvent-processed organic solar cells (OSCs) has been enabled by side-chain modification on small molecular acceptors, yet the structure-property relationship between inner/outer chain lengths and device performance remains unclear. This study systematically investigates five non-fullerene acceptors (NFAs) with varied side-chain positions and architectures, clarifying the effects of inner versus outer modifications on energy level distribution, film morphology, and carrier dynamics. Notably, longer alkyl chains are not always superior; excessive solubility reduces molecular packing order. The optimized PM6:BTP-TO12 blend achieves a power conversion efficiency (PCE) of 18.2%. Furthermore, ternary OSCs incorporating BTP-TO12 as a guest material reach a remarkable PCE of 19.5%, enhancing the performance of L8-BO-based devices processed with green solvents. This improvement is attributed to the low energy loss and well-controlled aggregation behavior of BTP-TO12 in environmentally friendly toluene. These findings establish a design guideline for side-chain engineering in green-solvent-processed OSCs, achieving state-of-the-art performance and advancing scalable, eco-compatible photovoltaic technologies.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-025-3803-8
The molecular copolymerization of donor-acceptor (D-A) interactions has been effectively utilized to modulate the charge transfer dynamics in polymeric carbon nitride (PCN) photocatalysts. Herein, a D-A configured photocatalyst (TPCN) was constructed by copolymerizing 4,4’,4’’-(1,3,5-triazine-2,4,6-triyl) trianiline (TAPT) as the electron donor with triazine units (electron acceptor). The unique propeller structure of TAPT, combined with the triazine framework, expanded the π-conjugated system and induced a strong built-in electric field (BIEF) across the D-A configuration. Theoretical calculations and transient absorption spectroscopy revealed that this synergistic effect facilitated intramolecular charge separation and widened the range of light absorption, indicating accelerated charge transfer and suppressed recombination in TPCN. The optimized TPCN3 sample exhibited dramatically enhanced photocatalytic H2O2 production (1.74 mmol g−1 h−1), representing a 13.4-fold increase over pristine PCN. Additionally, the TPCN3 sample also exhibited significantly faster degradation kinetics than PCN counterpart toward various emerging contaminants. This work demonstrates a promising strategy for designing efficient metal-free photocatalysts for sustainable H2O2 production and environmental remediation.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-025-3628-3
The solution aggregation structures of conjugated polymers are pivotal in determining their film morphology and optoelectronic properties, yet the relationship between solution aggregation and device performance remains elusive in organic photodiode (OPD) systems. Herein, we introduce the first examination of solution aggregation structures of all-polymer OPD blends, with a focus on how molecular entanglement modulates aggregation behavior and subsequent photodiode performance of low-cost poly(3-pentylthiophene). Using small-angle neutron scattering and freeze-dried imaging, we provide a comprehensive analysis of the solution-state aggregation behavior of poly(3-pentylthiophene) and its evolution in the blend, revealing profound impacts on film morphology and device performance. With finely optimized aggregation, the resulting all-polymer OPD achieves a record-high specific detectivity of ~4×10^13 Jones at zero bias, outperforming all bulk heterojunction (BHJ)-type self-powered OPDs reported to date. This device also demonstrates remarkable thermal stability, with negligible performance degradation after over 800 h of thermal annealing at 85 °C. Furthermore, the self-powered OPD exhibits excellent performance across a broad spectral range, enabling its application in both water quality monitoring and biosensing. This work offers new insights into the solution aggregation behavior of conjugated polymers in OPDs and highlights the importance of resolving solution aggregation in optimizing device function.
SCIENCE CHINA Materials•2026•DOI: 10.1007/s40843-025-3764-5
Rechargeable lithium-ion batteries (LIBs) are ubiquitous in portable electronics and electric vehicles, yet their flammable liquid electrolytes pose safety hazards and limit energy density. All-solid-state batteries (ASSBs) with solid-state electrolytes (SSEs) offer enhanced safety and higher energy density. Among SSEs, metal chloride SSEs (Li aMCl b, M = In, Y, Er) combine high ionic conductivity, mechanical deformability, and compatibility with high-voltage cathodes. However, their ionic conductivity and anode stability require improvement. Here, we introduce pentavalent Ta5+ doping into Li3InCl6 (LIC) to engineer Li+ vacancies via charge compensation, yielding Li3−2xIn1−xTaxCl6 (LITxC, 0 ≤ x ≤ 0.6). Ta5+ incorporation efficiently increases Li+ vacancy content without disrupting the cubic close packing (ccp) structure. The optimized composition, Li2.4In0.7Ta0.3Cl6 (LIT0.3C), achieves an ionic conductivity of 2.19 mS cm−1 at 30 °C and a low activation energy of 0.273 eV, balancing vacancy concentration and Li+ content. Ta5+ doping also enhances kinetic stability against the anode. ASSBs with LIT0.3C demonstrate excellent cycling stability: Ni90 cathodes retain 72.3% capacity after 1000 cycles at 0.5 C, while NCM523 cathodes retain 84.1% after 500 cycles at 0.2 C and 80.7% after 1000 cycles. These results highlight a practical strategy for improving chloride SSE performance, offering new insights for high-performance ASSB design.
The Chinese Journal of Process Engineering•2026•DOI: 10.12034/j.issn.1009-606X.225141
This study established a three-dimensional transient gas-liquid two-phase flow model based on a 150-tonne converter to investigate the influence of the number of clogged bottom-blowing elements on the stirring efficiency of the molten pool. The numerical simulation results were validated against actual converter operating conditions. The findings revealed that the primary reason for deteriorated flow characteristics under multiple clogged tuyeres was the overall reduction in stirring energy input from the bottom-blowing gas. Specifically, when the number of clogged tuyeres reached three, the numerically simulated mixing time increased from 150.6 s to 219.3 s, a significant increase of 45.62%. This numerical result was in good agreement with water model experiments, indicating that prompt furnace bottom maintenance and tuyere replacement should be considered under such circumstances. At the same bottom-blowing intensity, the effective stirring area of a single inner-ring tuyere was 0.919 m2, while that of a single outer-ring tuyere was 1.651 m2. The combined effective area achieved through the synergy of inner and outer ring tuyeres was 2.940 m2, which was 14.4% greater than the sum of their individual areas. Clogging disrupted this synergistic stirring effect. A single clogged tuyere had a negligible impact on the distribution of dead zones. However, when tuyeres in both the inner and outer rings were clogged, dead zones became more numerous and concentrated. With 3 and 4 clogged tuyeres, the dead zone volume reached 3.703 and 5.946 m3, accounting for 17.31% and 27.79% of the total molten pool volume, respectively. An industrial plant trial conducted based on the numerical simulation scheme showed that key performance indicators deteriorated as the number of clogged tuyeres increased. With three clogged tuyeres, the average end-point oxygen content reached 0.0669wt%, which was 22.1% higher than that under non-clogged conditions. Concurrently, the total iron content in the slag reached 19.44%, a 24.5% increase compared to the non-clogged baseline.
Chinese Journal of Environmental Engineering•2026•DOI: 10.12030/j.cjee.202511051
Photosynthetic bacteria (PSB) wastewater treatment technology is promising for simultaneous pollutant removal and resource recovery (e.g., single-cell protein, hydrogen). However, poor cell hydrophobicity and aggregation lead to low biomass retention and short sludge retention time, hindering engineering application. This study investigated the driving role and mechanism of upflow velocity as a key hydraulic selection pressure on PSB granulation under stepwise increasing organic loading rate (OLR). In laboratory up-flow photobioreactors (UPBR), comparative experiments were conducted with macro-index monitoring and micro-mechanism analysis. Results showed that under high upflow velocities of 3.00–6.30 m·h−1, PSB granular sludge with an average diameter of 285.58 μm and excellent settleability (sludge volume index, SVI = 22.73 mL·g−1) was successfully formed within approximately 60 days. Compared to the control, the granules in the experimental group were larger, with clear boundaries and compact structure, and significant enrichment of filamentous bacteria was observed. Mechanism analysis indicated that OLR provided nutritional driving force for microbial growth, while upflow velocity supplied high hydraulic shear force, physically screening and enriching settleable aggregates, and specifically inducing secretion of hydrophobic tryptophan-like proteins and humic acids (key extracellular polymeric substances, EPS). Additionally, core genera such as Xanthobacteraceae, possessing stress tolerance and EPS secretion functions, were enriched. This study reveals a chain mechanism of 'physical selection–biological response' centered on hydraulic selection, demonstrating that upflow velocity is a key controllable factor for PSB granulation, providing theoretical basis and technical pathway for solving PSB biomass washout and promoting resource-oriented treatment of high-strength organic wastewater.
Chinese Journal of Environmental Engineering•2026•DOI: 10.12030/j.cjee.202509072
Accurate identification of pollutant emission source parameters is critical for effective pollution response. This study evaluates the performance of genetic algorithm (GA), Nelder-Mead simplex (NM), particle swarm optimization (PSO), and their coupled variants on multi-dimensional, multi-extremum benchmark functions, and develops a source parameter inversion technique integrating PSO-NM with a Gaussian dispersion model. Validation via sulfur hexafluoride (SF6) single-point and multi-point release experiments demonstrates that PSO-NM achieves mean values closest to theoretical optima on Shubert, Hartmann, and Shekel functions, with superior stability and precision. In single-point source experiments, the relative deviation of source strength (Q) inversion ranges from -27.1% to 38.5%, with positional errors below 10 m, indicating robust convergence and repeatability. Multi-point source inversion exhibits stability across two scenarios but with reduced accuracy compared to single-point cases. When source strength is unknown, inversion accuracy for low-release sources (relative deviation 37.3%-70.4%) surpasses that for high-release sources; when position is unknown, positional deviations generally remain below 50 m, with low-release sources yielding better x0 deviations (-1.6 to 8.2 m) but slightly worse y0, z0, and distance parameters. Inversion errors primarily stem from meteorological non-stationarity, inter-source interference, algorithmic local optima, low-concentration measurement noise, and model assumptions. Future improvements may incorporate real-time meteorological correction and source-specific constraints to enhance accuracy and robustness in complex scenarios. The findings provide technical support for precise source tracing, monitoring, and refined management of pollutant emissions at microscale in industrial parks and enterprises.
Environmental Chemistry•2026•DOI: 10.7524/j.issn.0254-6108.2025040401
Conventional zero-valent iron (ZVI) suffers from limited electron transfer due to its dense surface oxide layer. This study introduces a mechanochemical ball-milling strategy incorporating sodium chloride (NaCl) with ZVI to fabricate chloride-modified ZVI (Cl-ZVIbm). Using hexavalent chromium (Cr(VI)) as a model pollutant, Cl-ZVIbm exhibited a 76.5-fold enhancement in removal kinetics (0.0306 min−1 vs. 0.0004 min−1) compared to ball-milled ZVI (ZVIbm), achieving complete removal of 2 mg·L−1 Cr(VI) within 120 min. Spectroscopic characterization and density functional theory (DFT) calculations revealed dual regulation mechanisms: (1) Cl− substitution of surface hydroxyl groups alters coordination environments, enabling Cr(VI) adsorption via a bidentate binuclear configuration with adsorption energy reduced from –0.28 eV to –1.64 eV; (2) The strong electron-withdrawing effect of Cl− drives directional electron migration from the iron core to the surface, increasing surface Fe(II) content by 26.9% (67.5% vs. 53.2%) and facilitating direct electron transfer to reduce 99.5% of Cr(VI) into low-toxicity Cr(III). Notably, chloride leaching during reactions was only 0.0126 mmol·L−1, far below industrial wastewater discharge standards, confirming environmental compatibility. This work provides atomic-scale insights into chloride-mediated electronic modulation on ZVI surfaces, offering novel principles for interfacial engineering of environmental functional materials and a theoretical basis for heavy metal remediation technologies.
Journal of Fuel Chemistry and Technology•2026•DOI: 10.1016/S1872-5813(26)60677-9
Mg-, Ca-, Sr-, and Ba-single-doped La2O3 as well as Mg-Ba co-doped La2O3 catalysts were synthesized via a hydrothermal method and evaluated for the oxidative coupling of methane (OCM). The experimental results revealed that the Mg-modified La2O3 catalyst activates O2 and CH4 effectively, yet achieves only moderate C2+ selectivity. Conversely, the Ba-modified analogue affords high C2+ selectivity, albeit at the expense of lower reaction activity. Notably, the Mg-Ba co-doped La2O3 catalyst strikes an effective balance between activity and selectivity, enhancing catalytic performance while maintaining a high C2+ selectivity. Specifically, at a Mg/Ba molar ratio of 1:1 and 700 °C, it achieved a CH4 conversion of 29.5%, a C2+ selectivity of 54.5% and a corresponding C2+ yield of 16.1%. The characterization results indicate that Mg and Ba co-doped La2O3 catalysts promote the formation of more superoxide (O2−) species on the catalyst surface, which in turn significantly enhances both the activity and selectivity of La2O3 catalysts. In situ DRIFTS revealed the presence of superoxide species on the surface of both Mg- and Ba-doped catalysts, with the co-doped system exhibiting a significantly more intense signal for the superoxide species. O2/H2-TPR studies revealed that Mg and Ba co-doped La2O3 catalysts exhibit superior O2 activation capabilities compared to those doped with Mg or Ba alone. CH4/O2 pulse experiments revealed that the co-doped catalysts facilitate faster establishment of oxygen adsorption equilibrium, thereby enhancing CH4 activation and the subsequent formation of C2 products. This work establishes that co-doping La2O3 with Mg and Ba represents an effective strategy for improving catalytic performance in OCM, primarily by modulating the generation and stabilization of key active oxygen species.
Journal of Fuel Chemistry and Technology•2026•DOI: 10.1016/S1872-5813(26)60743-8
Metal oxide catalysts have emerged as promising materials for CO2 cycloaddition reactions due to their tunable composition, facile separation, reusability, and low cost. However, systematic investigations remain limited, and a comprehensive understanding of reaction mechanisms is hindered by the lack of extensive, well-curated datasets. This study establishes a systematic dataset of 102 metal oxide catalysts, including layered double hydroxide (LDH) and ZnO, with variations in metal dopant type and ratio, defect characteristics, and crystal plane orientation. Using high-throughput first-principles calculations, we generated a multi-dimensional dataset containing elementary reaction energies, vibrational frequencies, Bader charges, and density of states. A rigorous two-tiered quality control protocol ensures data integrity. The dataset reveals structure-performance relationships linking catalyst structural features to electronic descriptors (e.g., Bader charge transfer, p-band centers of O atoms, d-band centers of metal atoms) and catalytic activity. This work provides a reliable foundation for exploring catalytic performance and reaction mechanisms, and demonstrates how high-throughput calculations can generate domain-specific, mechanistically explicit data. Future efforts will focus on developing feature extraction code for seamless integration with machine learning frameworks, and the dataset will be continuously enriched through experimental validation and remain openly accessible.
Journal of Fuel Chemistry and Technology•2026•DOI: 10.1016/S1872-5813(26)60688-3
Single-atom catalysts (SACs) exhibit near-100% atomic utilization, precisely tunable active sites, and superior catalytic performance, making them promising for ethane dehydrogenation (EDH). The nature of active metals, support properties, and coordination environments critically influence EDH performance. Graphene, with its excellent thermal stability and tunable coordination structure, serves as an ideal support. However, systematic understanding is lacking due to fragmented data. This work constructs a comprehensive database of heteroatom-doped graphene-supported SACs, encompassing five representative metal single atoms and 51 distinct coordination environments grouped into six major categories. High-throughput first-principles calculations yield multi-dimensional data including elementary reaction energies, vibrational frequencies, density of states, and Bader charges. A rigorous quality control system ensures reliability at both parameter-setting and computational result levels. The database provides complete raw calculation files, enabling in-depth analysis of catalytic performance, structure-performance relationships, and reaction mechanisms. Electronic structure analyses (DOS and Bader charge) elucidate the physical mechanisms underlying performance differences, establishing a structure-performance relationship characterized by 'dopant type → electronic state of active metal center → catalytic activity'. This database supports rational catalyst design and data-driven research paradigms, with future plans for feature extraction code and experimental validation.
Journal of Fuel Chemistry and Technology•2026•DOI: 10.1016/S1872-5813(26)60662-7
Perovskite-type catalysts show promise for CO2 methanation, yet their low-temperature performance and mechanisms remain unclear. Here, a LaNiO3/CeO2 catalyst was synthesized via sol-gel and impregnation. In situ reduction decomposed the perovskite into highly dispersed Ni0 particles (average 12.6 nm) on CeO2, which provided abundant oxygen vacancies (Ce3+/(Ce3++Ce4+) = 9.2%) and weak/moderate basic sites. This synergy enhanced CO2 adsorption and activation. At 200–300 °C, the catalyst achieved ~100% CH4 selectivity and CO2 conversion up to 23.6% at 300 °C. Comparative studies with LaNiO3, LaCeNiO4, Ni/CeO2, and La-Ni/CeO2 revealed that the perovskite pre-structuration and in situ reduction optimize Ni dispersion and metal-support interactions, stabilizing Ni0 and tuning surface basicity and oxygen vacancies. This work provides a design strategy for efficient low-temperature CO2 methanation catalysts.