B18-Core EXAFS
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Diamond Proposal Number(s):
[34632]
Abstract: Polychlorinated aromatic hydrocarbons (PCAHs) in flue gas seriously threaten the environment and human health, and Ru-based catalysts exhibit efficient oxidation property for PCAHs removal. However, the current Ru catalysts either have high Ru loading/non-stable structure or are developed empirically whilst lack of design mechanism. Herein, a robust Ru single atom catalyst (0.5 Ru1/TiO2) was designed based on metal-support interaction for o-DCB (o-dichlorobenzene, a typical PCAHs) degradation, and it revealed significantly better oxidation activity with T50 = 207.4 °C and T90 = 243.5 °C than its contrast with weak metal-support interaction (0.5 RuNP/TiO2, T50 = 247.4 °C, T90 > 300 °C). In addition, 0.5 Ru1/TiO2 exhibited much better chlorine resistance stability, maintaining >90% o-DCB conversion for 700 min versus∼70% on 0.5 RuNP/TiO2. The superior performance of 0.5 Ru1/TiO2 was attributed to its stronger metal-support interaction between Ru and TiO2, verified by H2-TPR, which offered higher active oxygen species (22.4%), more Lewis acid (0.675 mmol/g) and higher exposed Ru ratio (> 90.0%) than 0.5 RuNP/TiO2 (15.0%, 0.068 mmol/g, 28.6%, respectively). The above properties can not only enhance o-DCB adsorption/activation and weaken its Csingle bondCl bonds but also favor partial/deep oxidation and remove deposited chlorine on 0.5 Ru1/TiO2, proved by in situ FT-IR. Moreover, notable higher water resistance under different water vapor and applicability under varied pollutant concentration were observed on the robust Ru1/TiO2. This work reveals insightful function-property study on Ru single atom catalysts for PCAHs oxidative removal.
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May 2026
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I12-JEEP: Joint Engineering, Environmental and Processing
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Diamond Proposal Number(s):
[40628]
Abstract: The short-range structure of the glass compositions 45SiO₂–25SrO–28Na₂O–2P₂O₅, 45SiO₂–12.5SrO–12.5CaO–28Na₂O–2P₂O₅, and 45SiO₂–25CaO–28Na₂O–2P₂O₅ was investigated using high-energy X-ray diffraction (XRD) supported by Reverse Monte Carlo (RMC) modelling and classical Molecular Dynamics (MD) simulations. Both RMC and MD models show good agreement with the experimental X-ray and published neutron diffraction S(Q), with only minor differences in average bond lengths and coordination numbers reflecting the characteristics of each approach. Consistent Si–O and P–O environments are observed across all compositions, confirming a similar short-range network structure. The modifier cations display composition-dependent variations: Na⁺ maintains a nearly constant coordination of ∼5, whereas Ca²⁺ and Sr²⁺ show distinct trends, with Ca–O distances of 2.34–2.41 Å and coordination numbers of ∼5–6, and Sr–O distances of 2.60–2.70 Å with coordination numbers of ∼4.6–5.7. The most significant structural changes arise in the mixed-modifier glass, where the coexistence of Ca and Sr results in a cooperative modifier effect evidenced by simultaneous reductions in Ca–O and Sr–O coordination and increased network disruption. This combined high-energy XRD–RMC–MD approach provides new insight into subtle modifier–modifier interactions in multicomponent bioactive glasses.
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May 2026
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I15-1-X-ray Pair Distribution Function (XPDF)
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Diamond Proposal Number(s):
[345501]
Open Access
Abstract: The Ga₂S₃–Sb₂S₃ quasi-binary system has been investigated for its potential to yield stable chalcogenide glasses with tailored thermal and structural properties. Using melt-quenching techniques, a series of (Ga₂S₃)ₓ(Sb₂S₃)₁₋ₓ compositions (0.0 ≤ x ≤ 0.5) were synthesized, and their glass-forming domain was mapped. The latter extends up to approximately x ≤ 0.40, as confirmed by X-ray diffraction and DSC analyses, with the x = 0.4 composition exhibiting a glass-ceramic character. Density measurements, combined with calculations of molar volume and packing density, revealed a continuous structural densification as Ga₂S₃ content increased. Differential scanning calorimetry showed an increase in glass transition temperature (Tg), with the best thermal stability observed for x = 0.2, as assessed by the Hruby criterion. Electrical conductivity measurements demonstrated thermally activated behaviour following the Arrhenius law, with maximum activation energy also centred at x = 0.2. Raman spectroscopy and DFT modelling were used to decipher the structural contributions of Sb–S and Ga–S bonding. The emergence of vibrational modes characteristic of Ga-based structural units, especially beyond x > 0.2, suggests a structural reorganization from Sb-centred pyramidal units to Ga-centred tetrahedral. This was corroborated by high-energy X-ray diffraction, which showed significant changes in intermediate-range order with increasing Ga content, particularly in the first sharp diffraction peak and partial coordination environments.
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Apr 2026
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B21-High Throughput SAXS
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Diamond Proposal Number(s):
[29895]
Open Access
Abstract: A lipopeptide is designed that contains an epitope from simian virus T-antigen (SV40T, PKKKRKV) conjugated to an N-terminal palmitoyl (C16-) moiety, with the aim to act as an effective cell-penetrating lipopeptide, with additional aggregation propensity conferred by the lipid chain. A combination of cryo-TEM and small-angle X-ray scattering (SAXS) is used to show that the lipopeptide forms micelles, but mixtures with DNA lead to formation of fractal cluster-like co-assemblies due to intercalation of the DNA and peptide. Spectroscopic studies using fluorescence and circular dichroism (along with fiber X-ray diffraction) show that the peptide interacts with DNA and inserts into the groove. Confocal microscopy along with flow cytometry confirms delivery of DNA into both HeLa and mouse embryonic stem cells (mESCs) in pluripotent state, and the system shows excellent cytocompatibility as confirmed by MTT assays. Our data indicate that the lipopeptide may outperform the DNA transfection agent lipofectamine in DNA delivery into these stem cells and it enables DNA delivery into the cytoplasm and nucleus.
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Mar 2026
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DIAD-Dual Imaging and Diffraction Beamline
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Diamond Proposal Number(s):
[39247]
Open Access
Abstract: This work presents the design and development of a 3D printed flow cell tailored for X-ray computed microtomography of liquid–solid systems. The flow cell is manufactured using stereolithographic printing and utilizes a novel pillarless pull-through geometry. The use of the flow cell developed for K-11 DIAD (Dual Imaging and Diffraction beamline, Diamond Light Source, UK) is demonstrated with the in situ flow and selective recovery of an Sn precipitate from solution using an organic ligand. The 3D designs and components are made freely available with this publication.
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Mar 2026
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I11-High Resolution Powder Diffraction
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Diamond Proposal Number(s):
[25166]
Open Access
Abstract: The crystallization of a trimetallic cobalt–molybdenum–sodium metal–organic framework, poly[μ-benzene-1,3,5-tricarboxylato-tetra-μ-oxido-cobaltmolybdenumtrisodium], UOW-10 or [Na3Co(MoO4)(BTC)]n, is achieved by solvothermal synthesis using benzene-1,3,5-tricarboxylic acid (H3BTC, C9H6O6) as a ligand precursor, Na2MoO4·2H2O and Co(NO3)2·2H2O as metal sources, and N,N-dimethylformamide (DMF) as the solvent. 3D electron diffraction (3D ED) reveals that the structure crystallizes in the monoclinic space group P21/c, with lattice parameters of a = 9.718 (2), b = 18.250 (3), c = 6.892 (9) Å, α = γ = 90, β = 96.156 (15)°, V = 1214.7 (4) Å3 and Z = 4. The phase purity of the bulk sample was confirmed using synchrotron powder X-ray diffraction. The organic ligands form a 2D layer, where cobalt and molybdenum are found, with sodium cations located between the layers. There are four crystallographically distinct sodium sites: three exhibit a distorted octahedral coordination geometry, while the remaining site is seven-coordinate. The cobalt has trigonal bipyramidal coordination geometry and molybdenum exhibits a tetrahedral coordination geometry. Half the sodium cations in the structure forms 1D column-like motifs via shared oxygen edges along the crystallographic c axis, which are cross-linked in b by the cobalt and molybdenum sites via bridging O atoms, while the other half of the sodium cations form 2D ribbons in the ac plane, propagating along c, linked by sharing oxygen edges and faces. The optical properties of UOW-10 were investigated through the use of UV–Vis spectroscopy, showing a bandgap of 1.8 eV. Deconvolution of the features in the visible-light region reveals that four peaks are present, which can all be ascribed to the d–d transitions from the trigonal bipyramidal cobalt. By means of thermogravimetric analysis (TGA) and variable-temperature powder X-ray diffraction (VT-PXRD), it is demonstrated that the material has thermal stability to 410 °C, after which structure collapse occurs, leading to a mixture of Na2MoO4, CoO and Co3Mo above 900 °C.
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Mar 2026
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I14-Hard X-ray Nanoprobe
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Diamond Proposal Number(s):
[36126]
Open Access
Abstract: Coal fly ash (CFA), a metal-rich byproduct of coal combustion is produced in vast quantities and poses significant ecological risks. CFA also contains abundant technologically relevant metal oxides and trace metals, including rare earth elements (REE), often at higher concentrations than in primary ores. This makes sustainable recovery strategies a major industrial opportunity. Here, green solvent systems were applied to leach metals from CFA, and the resulting leachates were added to cultures of Magnetospirillum gryphiswaldense (MSR1), a model magnetotactic bacterium that biomineralizes iron into membrane-bound magnetic nanoparticles (magnetosomes) and is capable of interacting with non-iron metals through adsorption and biomineralization. Eleven green solvents, including deep eutectic solvents (DES), were tested for extraction efficiency, with six showing performance comparable to a mineral acid control. Copper (Cu) emerged as the primary toxicant to MSR1, prompting selective precipitation with potassium ferrocyanide trihydrate (PFCT) to reduce its concentration. Cu-depleted lactic acid-based leachates supported MSR1 growth and magnetosome formation even without supplemented iron. Nano-XRF and ICP-MS analysis revealed MSR1 interacts with CFA-derived metals, most significantly showing that produced CFA magnetosomes contained a 5.3–6.1-fold increase in Cu compared to controls. As Cu is both a growth inhibitor and a target pollutant, these findings suggest MSR1 may bioaccumulate Cu within magnetosomes as a detoxification strategy. Overall, this study demonstrates a combined chemical–biological route for CFA valorisation, enabling recovery of diverse metals from waste while producing magnetosomes with distinct compositions.
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Mar 2026
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B22-Multimode InfraRed imaging And Microspectroscopy
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Diamond Proposal Number(s):
[40142]
Open Access
Abstract: Triboelectric nanogenerators (TENGs), which convert mechanical energy into electrical signals, have emerged as apromising platform for self-powered motion sensing. However, the development of high-sensitivity TENG sensors remains limited by the availability of tunable and efficient tribo-positive materials, which are electron donors. In this work, we present a material design strategy based on the incorporation of electron-donating functionalized metal–organic framework (MOF) fillers into a polyurethane (PU) polymer matrix. Three functional groups (−CH3, −NH2, and −OH) were systematically studied to investigate their influence on triboelectric performance. The resulting composite membranes demonstrated tunable charge-donating behavior and improved electrical output, with the −OH-modified MOF yielding the highest electrical output of 197.6 ± 1.3 V and 0.47 ± 0.08 μA/cm2, which are 2.3 and 3.2 times higher than that of the pristine PU. The enhanced charge-donating mechanism was elucidated through a combination of advanced micro- and nanoscale chemical and mechanical analysis. Theoretical calculations employing ab initio density functional theory (DFT) were performed to reveal the electron distribution within the periodic MOF structure. Furthermore, the practical application of the optimized TENG device was demonstrated in a single-electrode shear sensor configuration, exhibiting high sensitivity in sliding motion detection. This study highlights a scalable and biocompatible strategy for improving tribo-positive materials and advancing the performance of tunable TENG-based sensors to enable shear force monitoring.
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Mar 2026
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I04-Macromolecular Crystallography
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Diamond Proposal Number(s):
[35120]
Open Access
Abstract: N-myc is a transcription factor, a powerful driver of cellular growth and an important oncoprotein. N-myc interacts with many factors, including the RNA Polymerase III assembly factor, TFIIIC, a six-subunit complex that is essential for the transcription of small, structured RNA. TFIIIC and N-myc mutually restrict each other’s chromatin association, and their complex contributes to quality control in mRNA transcription. We previously demonstrated that the intrinsically disordered transactivation domain of N-myc interacts directly with a sub-complex of TFIIIC, τA. Structural studies by others show that DNA binding of τA is largely mediated by TFIIIC3, leaving open the role of the DNA-binding domain of TFIIIC5. Here, we demonstrate that this domain is a binding site for two regions in the transactivation domain of N-myc, through an integrated approach combining NMR spectroscopy, hydrogen–deuterium exchange mass spectrometry, and interaction assays (pull-downs, ITC, fluorescence polarization, and co-immunoprecipitation). AlphaFold modelling predicts with high-confidence a binding mode for the higher affinity N-myc motif that overlaps with the predicted intramolecular binding site of the C-terminal acidic plug of TFIIIC5, removal of which enhances the binding of N-myc. This model elucidates how the N-myc:TFIIIC5 interaction competes with DNA and other interactions, providing a basis for their mutual regulation.
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Mar 2026
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I11-High Resolution Powder Diffraction
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Diamond Proposal Number(s):
[16358]
Open Access
Abstract: In aluminosilicate zeolites, the atomic-scale insights into catalytic performance are tied to Brønsted acid sites (BASs), the primary active sites generated by the substitution of aluminum (Al) for silicon (Si) in the tetrahedral framework, with a proton (H⁺) compensating for the resultant charge imbalance. The profound influence of Al distribution on BAS density, spatial arrangement, and acidity is well established. Yet, the precise atomic positions of these Al atoms remain poorly resolved. Using silver (Ag) as a molecular probe, this study combines synchrotron X-ray diffraction (SXRD) and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) to reveal the specific locations of Al atoms in ZSM-5, a prototypical zeolite catalyst. Statistical analysis of HAADF-STEM images unambiguously identifies the crystallographic adsorption sites of Ag at T4, T6, and T8, linking their distribution directly to the predominant framework Al sites, which correlates perfectly with the predominant Al sites identified by our previous work. By mapping these Al sites, we establish an atomic-scale model for single atom catalysis within the zeolite framework. This work develops methodologies further to elucidate the structure-activity relationship of industrially relevant zeolite catalysts, providing the foundational knowledge for rationally designing zeolite catalysts with optimised active sites and enhanced performance.
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Mar 2026
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