Machine learning (ML) offers a cost-effective and efficient strategy for designing dry reforming of methane (DRM) catalysts with high activity and stability. However, most reported models consider only a limited set of influencing factors-such as a single reaction condition or structural parameter-thereby restricting their predictive power and practical applicability. In this study, we developed an optimized and interpretable CatBoost model, systematically tuned via grid search with five-fold cross-validation, to predict CH4 conversion with high accuracy (R2 = 0.918, RMSE = 0.0718). The model incorporates a comprehensive set of descriptors, including catalyst composition, support type, preparation parameters, and reaction conditions. Pearson correlation and Sankey diagram analyses were used to reveal interdependencies among variables. SHAP analysis further identified the global importance of key parameters such as reaction temperature, gas hourly space velocity (GHSV), calcination temperature, and reduction temperature. In addition, bidirectional partial dependence visualization (PDV) clarified optimal operating ranges and uncovered synergistic effects between variables affecting catalytic performance. Based on these insights, we systematically explored the performance trends and structure-activity relationships of bimetallic catalysts in the DRM process and designed an optimized catalyst under targeted conditions. The reliability of the model was supported by both literature data and experimental validation. The resulting Ni-Ru/MgAl2O4 catalyst exhibited excellent CH4 conversion (90 %) and outstanding anti-coking performance at 850 degrees C.

Chiral metal halide perovskites are promising for circularly polarized optoelectronic devices, yet achieving strong chiroptical responses across a broad spectral range on a large scale remains challenging. Here, we demonstrate the hierarchical self-assembly of CsPbBr3 nanoplatelets functionalized with enantiomeric phenylethylammonium (PEA) bromide ligands into twisted microbelts with controlled handedness (R/S), driven by solvent evaporation and accompanied by a phase transition toward a hybrid 2D/0D (R-/S-PEA)2PbBr4/Cs4PbBr6 structure. The resulting microbelts exhibit broadband circular dichroism in a spectral range from 200 to 750 nm and an absorption dissymmetry factor (gabs) of up to 2.3 & times; 10-3, increasing from the 10-5 range for the pristine chiral nanoplatelets and thus representing an enhancement of approximately 2 orders of magnitude. Our study establishes hierarchical self-assembly assisted by chiral ligands with the subsequent crystal phase transition as a powerful strategy for engineering large-scale chiral perovskite architectures with programmable chirality.

Perovskite quantum dots are promising for near-infrared light-emitting diodes, although they face serious challenges in limited operating device lifetime originating from the complex and disordered surface atomic states. Here, we design and use multifunctional zinc(II) 4-aminobenzenesulfonate to mitigate surface structural disorder in quantum dots, thereby achieving high-performance near-infrared light-emitting diodes. Such an additive, with four functional groups and ions (-NH2, -S-O, -S=O, and Zn2+), and that shows double hydrogen-bonding effects, can strengthen surface atom termination and mitigate surface disorder, enabling an improved photoluminescence quantum yield of more than 90%. The as-fabricated light-emitting diodes demonstrated narrow electroluminescence spectra with a full width at half maximum of 42 nanometers at 789 nanometers, a maximum external quantum efficiency of 23.11% with negligible efficiency roll-off (as small as 3% at 100 milliamperes per square centimeter), a radiance of 155,851 milliwatts per steradian per square meter, and an operating lifetime of 2298 minutes at an initial radiance of 1,000 milliwatts per steradian per square meter (39,000 minutes for 190 milliwatts per steradian per square meter). This work represents a substantial improvement in radiance, efficiency roll-off, and operating stability compared with the best previously reported near-infrared perovskite quantum dot light-emitting diodes.

Naphthalene imide dyes are a class of potential cathodic electrochromic materials due to their unique pi-conjugated structures and excellent redox properties, but poor solubility, limited modifiability, and difficulties in device assembly limit their applications in electrochromic fields. This paper reports novel naphthalene imide dye-based electrochromic materials (NI-Py-N, NI-Py-C4 and NI-Py-Bn) by incorporating electroactive naphthalene imide unit with polar and redox-active pyridinium salt to balance the solubility while enhance the electrochromic properties. The combination strategy endows NI-Py-N, NI-Py-C4 and NI-Py-Bn with enhanced solubility and better electrochromic properties compared to these control materials with only one redox-active unit (naphthalene imide or pyridinium salt). They have the advantages of both butyl-substituted naphthalenediimides (fast response and low driving voltage) and naphthalene-nucleus-extended violet-essence derivatives (high optical contrast and good cycling stability) in solution-type electrochromic devices. Among them, NI-Py-C4 performs best in cycling stability. A lower working voltage (-1.8 V), a dark purple colored state, a higher optical contrast (76% at 595 nm), and a longer fading time were obtained when NI-Py-C4 was further applied in gel-type electrochromic device. This energy-saving characteristics are promising in smart windows and displays.

Ammonia-blended fuel is supposed to be a promising low-carbon energy because of the good combustion kinetics, energy density, ignition performance and so on. However, the NOx emission will be associated to increase through the conventional combustion of ammonia-blended fuel due to the increased content of fuel nitrogen. However, the reported ammonia content in the ammonia-blended fuel is low. Consequently, this paper introduced a catalytic combustion strategy with the catalytic oxidation of CH4/NH3 blended fuel to understand the excellent combustion performances and mechanisms. Three kinds of designed Fe-based perovskite-structured catalysts (LaFeO3, SrFeO3, CeFeO3) were used and the results found that 100% ammonia conversion with significant CO reduction and Zero-NOx emissions were performed with LaFeO3. The catalytic mechanism of LaFeO3 was investigated through XRD, in-situ XRD, XPS, O2-TPD and in-situ FTIR. The formation of the LaFeO3 perovskite structure endowed the crystal with excellent lattice oxygen mobility and release capacity. Increasing temperature promoted the formation of more oxygen vacancies on the material surface. A portion of these vacancies adsorbed -OH to release its strong oxidizing potential. Combined with the high reactivity of methane within the fuel system, high catalytic efficiency can be achieved. Furthermore, in-situ FTIR associated with Ansys Chemkin mechanism simulation studies revealed that LaFeO3 enhanced the adsorption of ammonia oxidation intermediates (NH/NH2-) at high temperatures, facilitated NH3 dehydrogenation through suppressing the HNO-mediated NOx formation pathway.

The increasing demand for high-speed X-ray imaging requires scintillators with high light yield and fast response. Perovskite nanocrystals are promising candidates due to their distinctive optical properties and solution processability. However, the fabrication of thick X-ray films, which are several orders of magnitude thicker than conventional optoelectronic devices, leads to severe material waste and reduced light yield caused by strong spectral overlap and self-absorption. In addition, conventional synthesis methods often suffer from low reaction yields and uncontrolled exciton pathways. Here, we develop a low-temperature polar-solvent synthesis method that achieves a reaction yield of 162 mg mL-1 and optimizes exciton routing for improved energy transfer. This approach increases the Stokes shift and reduces the radioluminescence decay to 7.19 ns. Consequently, high-speed X-ray imaging at 7,680 frames per second with a spatial resolution of 27.6 line-pairs per millimeter is achieved, supporting sustainable commercialization of perovskite nanocrystal scintillators for dynamic X-ray imaging.

The chemical looping ammonia synthesis (CLAS) technology, decoupling two reactions of the nitrogenation and ammoniation, is thought to be a promising green ammonia synthesis method due to the significantly reducingin reaction pressure and energy consumption. However, the incomprehension mechanisms resulted in poor kinetics in nitrogenation thus leading to low ammonia synthesis capacity. This paper is designed to fill this gap. Results indicated that C-N formation plays a significant role in nitrogen decomposition and electron transfer to accelerate the Al-N formation in the alumina interface. Also, the C-N formation in nitrogenation reaction can be enhanced by lowing sp²/sp³ ratio in carbon structure. Finally, in order to obtain the designed the carbon structure, volatile potassium was used as the chemical scissors to promote the sp²/sp³ ratio during the preparation process of biochar with the condition of pyrolysis temperature at 700oC, atmosphere of N2, and heating rate of 10oC/min. The carbon conversion efficiency of biochar in nitrogenation can be significantly improved from 88.17% to 99.60% while the NH3 synthesis capacity of the N-carrier can be improved from 3.11 to 4.65 mmol·NH3/ g·N-carrier.

Chemical looping ammonia synthesis (CLAS) has attracted more attention due to low energy consumption and low CO2 emissions. But most studies only focus on chemical kinetics, neglecting the impact of reactant diffusion, which results in limited conversion efficiencies in nitridation-ammonization reactions and low NH3 yields. The improvement in external/interstitial diffusion during the CLAS reactions were studied in this paper to further improvement the NH3 yield. External diffusion was studied by varying particle size, specific surface area, and pore size. The optimized nitrogen carrier with large average pore size and high specific surface area can promote the adsorption and internal transport of N2 and H2O molecules, so as to promote the reactions. Interstitial diffusion was studied by doping with 15 elements, Cr is found to be the promising dopant due to its ability to minimize the permeation energy needed for N2 diffusion, and to increase the oxidative activity in the nitrogen carrier, resulting in an obvious improvement in conversion efficiency during the nitridation reaction and ammonization reaction. Finally, a porous Cr-modified nitrogen carrier with a pore size of 30.05 nm and 10 wt% of Cr doping was developed and the nitridation and the ammonization reaction efficiency was improved to 94 % and 84 % respectively. Therefore, the NH3 yield of the advanced N-carrier was enhanced from 0.46 to 2.42 mmol g-1, which is much higher than the reported N-carrier. The stability is confirmed through a fifteen-cycle test, showing minimal fluctuation in reaction conversion efficiency and NH3 yield.

Light-emitting colloidal lead halide perovskite nanocrystals (PeNCs) are considered promising candidates for next-generation vivid displays. However, the operational stability of light-emitting diodes (LEDs) based on PeNCs is still lower than those based on polycrystalline perovskite films, which requires an understanding of defect formation in PeNCs, both inside the crystal lattice ("bulk") and at the surface. Meanwhile, uncontrollable ion redistribution and electrochemical reactions under LED operation can be severe, which is also related to the bulk and surface quality of PeNCs, and a well-designed device architecture can boost carrier injection and balance radiative recombination. In this review, we consider bulk and surface reconstruction of PeNCs by enhancing the crystal lattice rigidity and rationally selecting the surface ligands. Degradation pathways of PeNCs under applied voltage are discussed, and strategies are considered to avoid both undesirable ion migration and electrochemical reactions in the PeNC films. Subsequently, other critical issues hindering the commercial application of PeNC LEDs are discussed, including the toxicity of Pb in lead halide perovskites, scale-up deposition of PeNC films, and design of active-matrix prototypes for high-resolution LED modules.

Although bulk crystals of lead-free vacancy-ordered double perovskites demonstrated a highly efficient emission, their nanocrystals (NCs) counterparts exhibit inferior optical performance. To understand the reasons behind this phenomenon, Cs2ZrCl6:Te4+ double perovskite NCs are synthesized, and their optical properties are compared with their bulk powders. Temperature-dependent spectroscopy revealed that the NCs sustain a thermal sensitization of the intermediate trap state, which is located between the self-trapped state of the host (Cs2ZrCl6) and the triplet states of the dopant (Te4+). This opens up a pathway for the non-radiative recombination, and thus decreases the energy transfer efficiency from host to dopant. Importantly, this pathway is suppressed in larger (40 nm) Cs2ZrCl6:Te4+ NCs, resulting in their photoluminescence quantum yield of 24%, as compared to 7% for the 22 nm NCs. Furthermore, the emission spectral range of these double perovskite NCs is shown to extended into near-infrared by incorporating rare-earth ions as additional dopants. The study has established a crucial relation between the optical properties and the size effect in lead-free vacancy-ordered double perovskites and thus lays a foundation for further improvement of their optical performance.

The PEDOT:PSS has been utilized extensively as a hole transport layer (HTL) in organic solar cells (OSCs) due to its excellent compatibility with various bulk heterojunction (BHJ) active layers. However, its intrinsically low electrical conductivity and suboptimal surface morphology limit hole extraction, ultimately constraining the performance of OSCs. To address this, we constructed an advanced heterojunction interface by introducing a wide-bandgap perovskite (CsPbBr3) interlayer between the PEDOT:PSS and BHJ. The textured CsPbBr3 interlayer serves as an efficient hole transport modifier by enhancing extraction and transport efficiency, while simultaneously functioning as an energy donor via Förster resonance energy transfer (FRET) and as a photosensitizer capable of generating photocarriers independently through its intrinsic optoelectronic properties. This synergetic enhancement of charge generation, extraction, and transport properties resulted in an increase in the power conversion efficiency (PCE) of PM6:Y6-based OSCs from 16.80% to 17.74%, along with improved photocurrent and fill factor (FF). The universality of this approach was further demonstrated in state-of-the-art PM6:BTP-eC9:L8-BO systems, achieving a PCE of 19.02%. Our work elucidates the multifunctional role of CsPbBr3 in managing interfacial properties, presenting a feasible interface engineering strategy to achieve high-performance OSCs.

Metal halide perovskite nanocrystals (NCs) are promising for light-emitting diodes (LEDs), but suffer from poor charge transport due to insulating long-chain ligands. Short-chain ligands could enhance conductivity, but their poor solubility in nonpolar solvents would induce NCs aggregation. Here we propose an organic covalent metal salt ligand, such as aluminum isopropoxide (IPA-Al), featuring short length, effective defect passivation and high nonpolar solvent solubility to reduce the gap between perovskite optical and electrical properties. CsPbI3 NCs films based on IPA-Al post-treatment exhibit a 1.9-fold increase in carrier mobility and a 46% reduction in trap state density. Additionally, IPA-Al anchors on CsPbI3 NCs via Al-I bonds to passivate halide vacancies and could be partially hydrolyzed to form inert aluminum-oxide for improving stability. Finally, IPA-Al boosts CsPbI3 NCs-based LED performance, achieving a maximum external quantum efficiency of 15.51%, which was improved by 2.50 times and a 2.15-fold enhancement in operational half-lifetime. The short-chain organic covalent metal salt ligand enhances both the conductivity and stability of perovskite NCs, demonstrating the potential to promote high-performance perovskite LEDs.

Circularly polarized luminescence (CPL) of chiral perovskite nanocrystals is crucial for applications such as spin-polarized light-emitting diodes and chiral photodetectors. However, the reported luminescence dissymmetry factors are often too low for practical applications; it is also important for CPL wavelengths to cover the red emission range for display applications. Herein, we realized helical perovskite nanowires self-assembled from red-emitting CsPbI3 quantum dots (QDs) with a strong CPL signal around 640 nm, which was enabled by chiral ligand R-/S-binaphthyl phosphoric acid. The formation of CsPbI3 nanowires from perovskite QDs occurred by oriented attachment; QDs remaining in solution attached at the surface of the nanowires, forming helical structures. The films produced from these chiral nanowires demonstrate high dissymmetry factors of 1.1 × 10-2 and 2.3 × 10-2 for absorption and luminescence, respectively, surpassing many previously reported chiral nanomaterials. We employed multilayer nanowire films as chiral filters, generating left- and right-handed CPL.

Designing epitaxial nanoheterostructures of metal halide perovskites with other semiconductor materials offers a way to tune their optical properties and charge carrier dynamics. However, achieving an epitaxial interface between them presents a significant challenge due to the differences in their bonding nature, growth kinetics, and lattice mismatch. We synthesized a colloidal epitaxial nanoheterostructure with a pseudo type-II band alignment comprising CsPbBr3 perovskite and Cs3Cu2Br5 ternary metal halide. A hot-injection synthesis route was developed that offers a common reaction pathway for the formation of both kinds of nanocrystals, facilitating the heteronucleation of Cs3Cu2Br5 on CsPbBr3 nanocubes through shared Cs+ and Br- sublattices. The crystallographic planes that align across the interface, having minimum lattice mismatch, establish the epitaxial relationship between the constituting counterparts of the nanoheterostructure. This study presents a method for utilizing the Cs and Br sublattices to create an epitaxial interface, enabling development of various combinations of perovskite-semiconductor nanoheterostructures.

Spin-polarized light-emitting diodes (spin-LEDs) hold promise for next-generation technologies across optical communication, biological imaging, and quantum information processing. Chiral metal halide perovskites, which combine advantageous optoelectronic properties with chirality, are promising materials for high-performance spin-LEDs. However, such spin-LEDs still suffer from low efficiency and limited brightness, as they often rely on low-dimensional chiral perovskites with rather inferior charge-transport properties as spin filter layers. Herein, we demonstrate bright and efficient green spin-LEDs based on chiral perovskite nanocrystals as emitters. We employed an in situ chiral ligand modification using R-/S-1-(4-bromophenyl)-ethylammonium bromide to imprint chirality onto CsPbBr3 nanocrystals, which exhibited both a high photoluminescence quantum yield of 89% and improved spin relaxation lifetime. A remarkable spin-polarization of 88% was observed for the CsPbBr3 nanocrystal films. Consequently, our spin-LEDs without a commonly used spin filter layer simultaneously achieved a maximum brightness of 12,800 cd m-2, a record-high peak external quantum efficiency of 15.4%, and a circularly polarized electroluminescence with a dissymmetry factor of 2.16 x 10-3 at room temperature, setting new benchmarks for perovskite-based spin-LEDs.

Harvesting the excess energy from hot carriers (HCs) represents a viable pathway to surpass the Shockley-Queisser limit in photovoltaic devices. However, such an approach faces challenges in bulk materials, where rapid energy dissipation competes with charge extraction. Promisingly, low-dimensional nanostructures, and in particular quasi-2D metal halide perovskite phases, can prolong HC cooling assisted by cascade energy transfer, whereas the physical mechanisms remain largely unknown. Here, we engineer HC thermalization, relaxation, and funneling dynamics in mixed 3D/quasi-2D CsPbI3 nanocrystals. We found a slow carrier thermalization of up to 0.9 ps in these materials due to the cascade energy transfer from the quasi-2D component. Both hot-phonon and funneling bottleneck effects augment the thermalization and hinder the energy cascade at higher carrier densities. Moreover, we tailor the energy cascade manifold by tuning the amount of the quasi-2D component, further retarding the funneling efficiency by ∼40% and thus preserving the excess energy from dissipation. This study reveals the intricate role of carrier funneling in HC relaxation kinetics, underscoring the prospect of low-dimensional perovskites for next-generation solar cell development.

Current syntheses of CsPbBr3 halide perovskite nanocrystals (NCs) rely on overstoichiometric amounts of Pb2+ precursors, resulting in unreacted lead ions at the end of the process. In our synthesis scheme of CsPbBr3 NCs, we replaced excess Pb2+ with different exogenous metal cations (M) and investigated their effect on the synthesis products. These cations can be divided into two groups: group 1 delivers monodisperse CsPbBr3 cubes capped with oleate species (as for the case when Pb2+ is used in excess) and with a photoluminescence quantum yield (PLQY) as high as 90% with some cations (for example with M = In3+); group 2 yields irregularly shaped CsPbBr3 NCs with broad size distributions. In both cases, the addition of a tertiary ammonium cation (didodecylmethylammonium, DDMA+) during the synthesis, after the nucleation of the NCs, reshapes the NCs to monodisperse truncated cubes. Such NCs feature a mixed oleate/DDMA+ surface termination with PLQY values of up to 97%. For group 1 cations this happens only if the ammonium cation is directly added as a salt (DDMA-Br), while for group 2 cations this happens even if the corresponding tertiary amine (DDMA) is added, instead of DDMA-Br. This is attributed to the fact that only group 2 cations can facilitate the protonation of DDMA by the excess oleic acid present in the reaction environment. In all cases studied, the incorporation of M cations is marginal, and the reshaping of the NCs is only transient: if the reactions are run for a long time, the truncated cubes evolve to cubes.

Catalyst design is crucial for optimizing dry reforming of methane (DRM), but traditional experimental design and computational methods are time and resource costly. Machine learning (ML) can help develop effective catalysts to some extent, we propose an interpretable ML model that achieves an R2 of 0.91, and use tools to analyse the importance and interactions of the parameters involved in the reaction process. In addition to the well-known temperature and GHSV, the study reveals the potential effect of the calcination temperature on methane conversion, i.e., it affects methane conversion by influencing the surface structure of the catalyst. To further illustrate the model's ability to predict unknown variables, we chose variables that were not included in the dataset for experimental validation and were within 10 % of error. The reaction conditions were optimized for particular scenarios in the extended research. This method was successful in limiting the ideal reaction conditions to a particular range, which yielded fresh catalyst design concepts.

The application of carbazole phosphonic acid (CPA) molecules for interfacial modification in optoelectronic devices is often constrained by poor solubility in non-polar solvents, limiting their processability. To address this issue, a novel CPA molecule, (4-(3,6-bis(7H-dibenzo[c,g]carbazol-7-yl)-9H-carbazol-9-yl)butyl)phosphonic acid (BFC-BPA), is synthesized, featuring an optimized molecular structure. This design incorporates carbazole and 7H-dibenzo[c,g]carbazole as terminal groups, linked by a four-carbon chain, with phosphonic acid functioning as the anchoring group. BFC-BPA exhibits excellent solubility in chlorobenzene (CB), enabling efficient blending with poly(9-vinylcarbazole) (PVK) to form a hybrid hole transport layer (HTL). This integration enhances the NiOx/HTL interface and improves the wettability of the organic HTL, facilitating the formation of high-quality quasi-2D perovskite films with superior crystallinity. The hybrid HTL not only regulates hole injection and transport but also ensures balanced charge transport in perovskite light-emitting diodes (PeLEDs). This synergistic design enables high-efficiency sky-blue PeLEDs, achieving a maximum external quantum efficiency (EQE) of 18.57% and an average EQE increase from 6.94% to 17.01%, compared to bare PVK-based devices. This study highlights the importance of rational molecular design in overcoming solubility challenges, enhancing CPA functional versatility, and expanding their potential applications in advanced optoelectronic devices.

Solution-processed metal halide perovskites are widely studied for their potential in high-efficiency light-emitting diodes, yet they are facing several challenges like insufficient brightness, short operational lifetimes, and reduced power conversion efficiency under practical operation conditions. Here, we develop an interfacial amidation reaction on sacrificial ZnO substrates to produce perovskite films with low trap density (1.2 × 1010 cm−3), and implement a device structure featuring a mono-molecular hole-injection layer and an all-inorganic bi-layered electron-injection layer. This design leads to green perovskite light-emitting diodes with a brightness of ~ 312,000 cd m−2, a half-lifetime of 350 h at 1000 cd m−2, and a power conversion efficiency of 15.6% at a current density of 300 mA cm−2. Furthermore, the perovskite films show a low amplified spontaneous emission threshold of 13 μJ cm−2. Thus, our approach significantly advances the performance of green perovskite light-emitting diodes and opens up an avenue toward perovskite-based electrically pumped lasers. Chen et al. report an interfacial amidation reaction between perovskite precursor and pimelic acid on sacrificial ZnO substrates to fabricate 3D FAPbBr3 films with low trap density of 1.2E10 cm−3. The device structure is further optimised to achieve green LEDs with low efficiency roll-off.