Precise control based on atomic structure: Micro adsorption behavior and structure-activity relationship of Gemini-type dust suppressant and water

plasmonX: An open-source code for nanoplasmonics

• Carbon sublattice atoms are imaged for the first time in M C-type nanoprecipitates. • Co-segregation of iron and manganese is revealed in VC nanoprecipitates. • Interphase VC contains more iron and manganese than random VC. • The complex precipitate composition shows no correlation with precipitate size. • Solute-drag-effect–assisted formation of interphase nanoprecipitates is validated. Microalloyed low-carbon steels strengthened by vanadium carbide (VC) nanoprecipitates are receiving increasing attention, particularly in the automotive industry. A clear understanding of the nanoprecipitate chemistry is essential for optimizing the alloy composition and processing routes, thereby enhancing the mechanical properties of such advanced steels. The chemical evolution of VC precipitates, especially regarding the incorporation of iron into the nanoprecipitates, remains uncertain. Here, a model vanadium-microalloyed low-carbon steel is studied by atomic-resolution scanning transmission electron microscopy (STEM) techniques. The steel contains nanoscale VC precipitates formed either as interphase precipitates (IP) at the austenite/ferrite interface during the austenite-to-ferrite phase transformation, or as randomly distributed precipitates (RP) in the ferrite matrix during bainite tempering. The first-time observation of carbon sublattice atoms in VC is achieved using integrated differential phase-contrast STEM (iDPC-STEM). Non-equilibrium compositions are identified under both precipitation mechanisms, with no correlation between precipitate size and associated elemental contents. Most interphase VC nanoprecipitates contain higher amounts of not only iron but also manganese compared to random VC nanoprecipitates. Complementary ex-situ small-angle neutron scattering (SANS) analysis and solute-drag effect (SDE) modeling support the co-segregation of iron and manganese into the precipitates. Manganese typically appears to form a core–shell-like structure within VC. Experimental evidence is presented for the SDE-assisted formation of manganese-rich–core (fibrous) interphase VC precipitates, and a mechanism is proposed for iron–manganese co-enrichment in random VC precipitates. This study offers new insights into future strategies to tune nanoprecipitate chemistry in microalloyed steels.

MXenes are emerging 2D nanomaterials that have attracted growing attention for their highly tunable atomic structure, composition, and surface terminations. Raman analysis is widely used to study the structural and functional properties of nanomaterials, including MXenes (such as Ti3C2Tx and Ti3CNTx). Current literature on Ti3CNTx MXene shows inconsistent spectral interpretations and unclear guidance on optimal laser excitation conditions, and remains largely unexplored. To address these gaps, a comprehensive Raman spectroscopic study has been conducted for the microwave-assisted hydrothermally synthesized Ti3CNTx MXene using multiple excitation wavelengths (457, 514.5, 532, and 660nm) and different laser powers. Our analysis identified threshold laser power levels for each wavelength, below which intrinsic MXene features are preserved and above which photothermal effects lead to the formation of amorphous carbon, TiO2 phases, and N-doping. To support experimental observations and guide vibrational mode assignments, density functional theory calculations were performed on monolayer Ti3CNTx MXene functionalized with ─OH, ─F, and ─Cl groups. Additionally, we evaluated the environmental stability of Ti3CNTx MXene thin film under ambient conditions. The material exhibited excellent structural integrity with no significant spectral changes over more than a month. These findings pave the way for their integration into advanced solid-state laser-processed technologies such as sensors, electrodes and electronics.

Transthyretin (TTR) amyloidosis is a protein misfolding disease characterized by amyloid fibril deposition in vital organs, leading to cardiomyopathy (ATTR-CM). Early diagnosis of ATTR-CM remains challenging due to lack of sensitive, rapid screening methods. Here, we report cryo-EM structures of TTR amyloid fibrils extracted from minimally invasive abdominal fat-pad biopsies of three living Ala97Ser ATTR-CM patients. The adipose-derived fibril structures closely mirror those from diseased post-mortem cardiac tissues, validating the use of fat-pad biopsies to investigate the atomic structure of TTR fibrils in living patients. Furthermore, we determined cryo-EM structures of TTR fibrils in complex with two amyloid-binding dyes, Congo Red (CR) and Thioflavin S (ThS), which are widely used in the clinical diagnosis of ATTR-CM. Both CR and ThS predominantly bind to a specific surface arginine site on the TTR fibril via electrostatic interactions. These findings provide structural insights into how small-molecule dyes bind TTR fibrils, offering a molecular foundation for the rational design of TTR-specific tracers to enable early and accurate diagnosis of TTR amyloidosis.

The practical applications of lithium-sulfur (Li─S) batteries are impeded by sluggish conversion kinetics of lithium polysulfides (LiPSs) and uncontrolled Li dendrite growth. While introducing single-atom catalysts (SACs) stands out as a promising strategy to overcome these issues, the p-block SACs exhibit great potential. However, the relationship between their synergistic regulation and atomic structure remains unclear. Here, by leveraging the p-electron delocalization induced by the p-π conjugated effect, p-block Se SACs were proposed to synergistically regulate the lithium/sulfur electrochemistry. The experimental and theoretical results demonstrate that the unique Se-C2 coordination structure of Se SACs leads to activated p-electrons, which not only facilitates LiPSs conversion by p-p hybridization but also generates a uniform current distribution to guide Li plating and stripping behavior. Consequently, the Li─S batteries assembled with Se SACs demonstrate a low capacity decay rate of 0.056% per cycle over 1000 cycles at 1 C and achieve a high areal capacity of 5.58 mAh cm-2 under a high sulfur loading of 6.41mg cm-2 and a low electrolyte/sulfur ratio of 8.3 µL mg-1. This work elucidates the synergistic regulation of Se SACs from atomic orbital level and enlightens the application of p-block SACs in Li─S batteries.

Recent advancements in transmission electron microscopy (TEM) have substantially expanded our capability to observe nanocrystals at unprecedented spatial and temporal resolutions. Innovations in TEM instruments, specimen preparation, and imaging modality have overcome historical limitations related to radiation damage, weak contrast for light elements, 2D projection limitations, and high-vacuum constraints. Additionally, advanced image processing techniques, particularly those incorporating machine learning, have enhanced data interpretation by enabling denoising, segmentation, and quantitative analysis. These advancements now enable the atomic-scale visualization of structural motifs, defects, strain distributions, and dynamic structural transformations of nanocrystals in realistic environments, including liquids and gases. The integration of these emerging TEM techniques promises novel insights into nanoscale processes that directly link atomic structure and dynamics to functional properties, thus significantly advancing the ultimate goal of materials by design.

Nanozymes with atomically dispersed metal sites (ADzymes), characterized by well-defined active centers, high catalytic efficiency, and tunable catalytic properties, have expanded the horizons for developing bio-inspired solutions to address critical challenges in healthcare domains. Herein, this article systematically reviews the synthesis and characterization methods, and classification system of ADzymes, and summarizes the strategies to enhance their catalytic activity ranging from micro- to macro-scales. Key strategies discussed include the biomimetic design of metal active centers, modulation of coordination environments, support interface engineering, and external-field-responsive dynamic activation. Furthermore, the potential applications of ADzymes in ROS-mediated biomedical therapies are highlighted. Based on the systematic deconstruction of the structure-activity relationship, this review provides a theoretical foundation for the rational design of high-performance artificial enzymes. Finally, the current bottlenecks and future perspectives regarding the regulation of ADzymes for clinical translation are discussed, providing insights into their evolution from empirical screening to intelligent design.

Atomic-scale insights into phase transitions and structural dynamics of crystals in liquids are fundamental for understanding chemical, physical, and biological processes. Liquid-phase transmission electron microscopy (LP-TEM) integrates diffraction, imaging, and spectroscopy and has opened new opportunities to study nanoscale materials in liquid environments. Yet, atomic-scale electron crystallographic analysis of crystals in liquids remains elusive. Here, we establish sub-Ångström liquid-phase three-dimensional electron diffraction (LP-3D ED) for capturing phase transformation and determining atomic crystal structures in situ by exploiting nanochannel liquid cells. The well-defined and ultrathin liquid layers confined within the nanochannels enable the acquisition of 3D ED data at 0.80 Å resolution from organic molecular crystals in liquids at room temperature. Using LP-3D ED combined with liquid flow control, we observe the β-to-α phase transformation of glycine and in situ crystallization of a novel hydrated aluminum-glycine phase in aqueous solution in the nanochannels. We demonstrate ab initio crystal structure determination at sub-Ångström resolution by LP-3D ED, and identify a novel hexanuclear aluminum-hydroxide-glycine cluster in the in situ formed aluminum-glycine phase. This work demonstrates the capability of LP-3D ED to probe structural evolution and to reveal solvated crystal structures of nano- and microcrystals directly in liquid environments.

The three-dimensional Penrose tiling (3DPT) is a fundamental model for describing the atomic structure of icosahedral quasicrystals. In this work, we propose a new approach to generating the 3DPT based on fractals constructed through an infinite Minkowski summation of similar discrete sets. Our approach involves the union of three distinct fractals: (1) a fractal generated by the Minkowski summation of vertices from great stellated dodecahedra, (2) a fractal generated by the Minkowski summation of vertices from small stellated dodecahedra, and (3) 2D fractals based on the Minkowski summation of the vertices of rhombic sets having the structure of Fibonacci inflation tiling. The sizes of the initial discrete sets are selected taking into account the requirements of the cut-and-project method for constructing 3DPT. The initial sets are chosen to be scaled by a factor ofτ2relative to the corresponding sets that form the projection of a 6D cube onto 3D space, whereτ= (1 + √5)/2 ≈ 1.618 is the golden ratio. At each step of the summation process, the initial set is scaled by a factor ofτand then summed with the result from the previous Minkowski addition step. The properties of the points obtained as a result of Minkowski summation (such as integer or half-integer indices, and the parity of the sum of their 6D indices) are determined by the symmetry of the Klein four-group. For the construction of the 3DPT, only points with integer indices were used. When analyzing a 2D fractal, the central symmetry of both the 2D and 1D Fibonacci sequences is shown.

Raman spectroscopy serves as a powerful operando tool for probing the atomic structure in catalysts and functional materials, yet interpreting the spectra acquired under complex working conditions often requires the aid of reliable computational approaches. We considered the important catalyst V2O5 and experimentally observed an anomalous blue shift of a Raman mode near 400 cm-1 with increasing temperature. To explain this phenomenon, a Raman calculation method that integrates graph neural network machine learning with molecular dynamics was developed, which enables the accurate reproduction of the experimental Raman spectra. Calculation results reveal that the blue shift originates from the local contraction of a specific V-V interatomic distance under anisotropic thermal expansion. This leads to an increase in the vibrational frequency of a mode dominated by an oxygen atom bridging the two V atoms. This work not only provides mechanistic insight into temperature-dependent Raman responses of V2O5 but also establishes an effective computational framework for interpreting Raman spectra recorded under realistic conditions, such as those of catalysts in operation.

The coverage, orientation, and uniformity of the self-assembled monolayers (SAMs) are critical to fabricate efficient and stable p-i-n structured perovskite solar cells (PSCs), which are still greatly challenged by the uncontrollable growth and aggregation on varied substrates. Herein, we introduce three atomic layers of thick aluminum oxide on conductive substrates to provide contact with dense and uniform hydroxy sites for SAM molecules to grow on. As a result, the atomic contact enables highly oriented SAMs with higher coverage, which notably enhances the photon-generated hole-selective efficiency and efficiently eliminates the charge leakage. The orientation of the SAMs with the conjugated backbone parallel to the substrate makes for more efficient hole transport for the perovskite buried interface. To fill the gaps between the SAMs and the perovskite buried interface, an ultrathin poly(methyl methacrylate) (PMMA) layer is employed, which is helpful to block carrier recombination as well. The atomic contact-based composite hole-selective structure enables the p-i-n structured PSCs (0.09 cm2) and mini-module (aperture area of 14.40 cm2) achieving efficiency of 26.63% and 22.97%, respectively. The optimized devices retain 92.65% of the initial efficiency after 912 h under the ISOS-L-2 protocol and 97.33% efficiency for 2016 h under the ISOS-D-1 condition.

The hydrogen evolution reaction (HER) is critical for clean energy conversion, yet achieving efficient and durable electrocatalysis across a wide pH range remains a major challenge. Modulating the electronic structure of metal single atoms has shown promise, but is often constrained by weak metal-support interactions in conventional carbon matrices. Here, we report a pH-universal HER electrocatalyst comprising atomically dispersed Ru sites and carbon-confined Ru nanoparticles, synthesized via one-step pyrolysis of biomass-derived precursors. The catalyst delivered low overpotentials of 176 mV (Tafel slope: 23 mV dec-1) in acidic and 241 mV (40 mV dec-1) in alkaline media at 200 mA cm-2, along with outstanding operational stability exceeding 500 hours-outperforming commercial Pt/C. This performance arises from electron-rich Ru single atoms (RuN4) modulated by neighboring Ru nanoparticles, synergistically embedded within a hydrophilic and porous carbon scaffold. Density functional theory (DFT) calculations revealed a near-optimal hydrogen adsorption free energy (ΔGH* = -0.25 eV) in acidic conditions and a moderate water dissociation barrier (0.94 eV) in alkaline media. Our findings demonstrate a viable strategy for integrating nanoparticles and single atoms to achieve both high activity and durability, while highlighting the upcycling of biomass into advanced HER catalysts via rational interface engineering.

Abstract Aqueous zinc batteries offer safety and cost-effectiveness for grid-scale energy storage although the electrochemical and chemical corrosion of zinc in water results in complex Zn species and three-dimensional (3D) morphology, ultimately degrading battery performance. Thus far the atomic and nanoscale 3D structure of electroplated Zn complex remains unclear. Here, by employing advanced transmission electron microscopy, particularly cryogenic electron tomography, we resolve the preserved 3D architecture of electroplated zinc. A hierarchical solid electrolyte interphase (SEI) comprising two critical structures that could impact battery performance is delineated—an epitaxial ZnO nanolayer on Zn nanoplate as the inner SEI and petal-like zinc hydroxide sulfate (ZHS) flakes emerging from the edges of Zn-ZnO crystal as the extended SEI. We discovered three epitaxial conditions of ZnO on electrochemically plated Zn nanocrystals: (0001)ZnO ∥ (0001)Zn, (101¯0)ZnO ∥ (101¯0)Zn, and (0001)ZnO ∥ (101¯0)Zn. This complex Zn-ZnO-ZHS structure implies a correlation between zinc crystal edges and the heterogeneous chemical environment, which can be correlated with the zinc texture-dependent battery performance.

Molecular glues promote protein-protein interactions by enhancing the surface complementarity between proteins. Those that recruit an E3 ubiquitin ligase to a target can elicit ubiquitination and subsequent destruction of the target protein-a mechanism that underpins the field of targeted protein degradation (TPD). Here we explored whether small-molecule binders to the CTLH E3 ligase subunit GID4 could act as molecular glues. We discovered that CLEO4-88 functions as a molecular glue (EC50 = 12.5 nM) to promote the interaction of GID4 with the peroxisomal thiolase ACAA1 in vitro and in cellulo. An atomic structure of the ternary complex revealed an allosteric mechanism whereby CLEO4-88 binds solely to GID4 and induces a conformational change conducive to binding ACAA1. Biochemical analysis demonstrated that, while ACAA1 cannot be recruited by GID4 to a CTLH holoenzyme for ubiquitination, ternary complex formation inhibits ACAA1 thiolase activity, thus demonstrating potential utility beyond TPD.

Pyrite (FeS2) is the most common sulfide mineral on Earth, forming through inorganic reactions in the crust and oceanic hydrothermal systems and via microbially driven processes in anaerobic sediments. The pyrite-water interface is the site of a wide range of adsorption and reaction processes in Earth systems including oxidation that dramatically affects the geochemistry of surface waters and influences global carbon and oxygen cycles. Mechanistic geochemical models of pyrite interfacial reactivity, however, are limited by the lack of experimentally derived atomistic structures of the reduced and reacting surfaces. Here we reveal the atomic-scale structure of the pyrite (001)-water interface that forms at very low oxygen partial pressures, relevant to suboxic environments in Earth. The interface structure and surface speciation were obtained using the crystal truncation rod method supported by ambient-pressure photoelectron spectroscopy and density functional theory calculations. The surface is dominantly composed of disulfide groups bound to a single oxygen atom, forming a sulfoxy group that has no known molecular or bulk mineral analog. This surface is interpreted as the first step in the oxidative dissolution of pyrite. The sulfoxy group is readily protonated through surface acid-base reactions that alter the structure of interfacial water and the free energy of interfacial reactions. Surface iron sites are not oxidized. Surprisingly, this interface can likely develop in equilibrium with bulk pyrite in some reducing and acidic solutions. This termination is therefore likely representative of pyrite surfaces under a vast range of experimental, industrial and Earth conditions.

In the present study, we detail the information theoretic measures of the Harmonium atom. We investigate the combined effects of harmonic potential confinement, Debye screening, and confining radius on the energies, Shannon entropies, Onicescu information energy, and López–Ruiz–Mancini–Calbet (LMC) complexity of a two-electron harmonium system. Energy calculations for six selected low-lying states reveal that increasing the harmonic potential strength or reducing the confining radius enhances localization and raises the levels’ energies, whereas stronger Debye screening lowers them by weakening electron–electron repulsion. These results provide a detailed characterization of how screened Coulomb interactions and external confinement jointly modify the structure and complexity of the harmonium atom, demonstrating the usefulness of information theoretic measures in analyzing correlated quantum systems.

This study focuses on the crystalline lithium-based perovskite material, LiGeCl₃, with a view to improving its structural, elastic, electronic and optical properties by exploiting the effect of hydrostatic pressure. Combining density of states (DOS and PDOS) analysis with DFT and GGA approximation results, it is shown that the application of pressure reduces the lattice parameter, enhancing self-cohesion and stabilising the atomic structure. At ambient pressure, LiGeCl₃ exhibits semiconducting properties with a direct band gap, dominated by the p-orbitals of Cl atoms in the valence band and Ge in the conduction band. Under increasing pressure (0 to 6 GPa), the band gap is progressively reduced until it disappears at 6 GPa, leading to an electronic transition from a semiconducting to a metallic state. This transition results from the compression of the crystal lattice, which intensifies orbital interactions and causes the valence and conduction bands to overlap. In addition, pressure significantly enhances the optoelectronic properties of LiGeCl₃, including absorption in the visible spectrum, spectral reflectivity and refractive index, making the material more suitable for photovoltaic applications. These results highlight the potential of LiGeCl₃ in engineering advanced materials for semiconductor and optoelectronic devices, while demonstrating the crucial role of hydrostatic pressure as a tool for modulating material properties

Single-atom catalysts (SACs) offer molecular-level control in heterogeneous catalysis, but their activity depends on whether the support can sustain metal-centered redox cycling. Here, Ni and Cu single atoms on carbon nitride (CNx) are compared to determine how coordination geometry governs redox reversibility and photocatalytic performance. EPR/ENDOR spectroscopy, x-ray absorption, and DFT identify a unique edge MN4 site, composed of three sp2 nitrogens and one bridging sp3 nitrogen, as the binding motif for both metals. While Ni and Cu occupy the same MN4 site in the oxidized state, their redox behavior diverges. Ni preserves a distorted square-planar geometry and undergoes fully reversible Ni2 +/Ni+ cycling. In contrast, Cu collapses upon reduction to a low-coordinate Cu+ species that cannot be re-oxidized. This structural mismatch suppresses catalytic turnover. Accordingly, Ni@CNx efficiently promotes photoredox C─N, C─O, and C─S couplings, whereas Cu@CNx remains inactive. Catalytic performance thus depends on redox compatibility within a rigid binding pocket, rather than on metal identity alone.

This study examines teachers’ views, contextual factors, and experiences in using the IREC (Inquire, Research, Evaluate and Construct) Pedagogical model to teach the topic ‘The Atom’ through ICT-integrated inquiry-based science teaching (IBST). The research addresses the gap in empirical studies of combined ICT and IBST pedagogical models in under-resourced schools. A multiple case-study design was employed with three Grade 10 Physical Sciences teachers purposively selected from two under-resourced public schools. Data sources included lesson plans, questionnaires, classroom observations and post-lesson interviews. Inductive thematic analysis was used to derive key themes from the data. Teachers dominantly associated IBST with learners performing practical work and standard laboratory experiments, with limited recognition of inquiry elements such as problem-solving and creativity. The teachers’ views, influenced by historical contexts, prior ICT exposure, and their teaching method backgrounds, enhanced their enthusiasm for adopting the IREC model. Lack of personal time emerged as a major barrier affecting the sustained implementation of IBST. The structured stages of the IREC model provided valuable scaffolding for teachers in planning and integrating ICT within inquiry-based lessons. The IREC Pedagogical-ICT combined model developed in this study is a promising framework for designing inquiry-based lessons on abstract science topics such as ‘The Atom,’ particularly in resource-constrained school settings. Professional development programmes should emphasise the full inquiry cycle beyond practical work, and education policy must recognise and address teachers’ time and ICT constraints to support long-term IBST implementation.