I07-Surface & interface diffraction
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Ehsan
Rezaee
,
Dimitar
Kutsarov
,
Esther Y.-H.
Hung
,
Benjamin M.
Gallant
,
Weidong
Xu
,
Yukun
Guo
,
Apostolos
Panagiotopoulos
,
George
Koutsourakis
,
Fernando A.
Castro
,
Samuel D.
Stranks
,
Henry J.
Snaith
,
S. Ravi P.
Silva
Diamond Proposal Number(s):
[36427]
Abstract: Commercialisation of perovskite photovoltaics (PV) hinges on scalable, environmentally responsible manufacturing; a challenge compounded by the widespread use of toxic solvents in current ink formulations. Here, we introduce a significantly reduced toxicity (SRT) solvent system for methylammonium lead iodide (MAPbI3) perovskite inks, specifically engineered for room-temperature, gas blowing assisted bar coating. Our formulation, based on ethanol and 2-methyltetrahydrofuran (2MeTHF) with a minimal fraction of dimethyl sulfoxide (DMSO), enables rapid crystallisation under mild thermal conditions following deposition, ensuring compatibility with both rigid and flexible substrates. This approach delivers uniform, defect-free perovskite films across large areas, validated through multi-scale characterisation techniques. Leveraging this SRT ink, we fabricate monolithically interconnected mini-modules (active area: 11.5 cm²) using a laser-based P1–P4 scribing process, achieving power conversion efficiencies (PCEs) exceeding 18%, among the highest reported for green, scalable perovskite processing. Performance gains are further enhanced by integrating bar-coated self-assembled monolayers (SAMs) as hole transport layers (HTLs), demonstrating industrial viability without compromising efficiency. Beyond device metrics, this work establishes a new sustainability benchmark by eliminating hazardous solvents and aligning with green chemistry principles, including low toxicity, biodegradability, and reduced environmental persistence. Our findings represent a critical step toward high-throughput, eco-friendly fabrication of perovskite solar modules, bridging the gap between laboratory innovation and industrial deployment.
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Dec 2026
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Detectors
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N.
Goyal
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F. J.
Iguaz
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S.
Aplin
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A.
Balerna
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P.
Bell
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J.
Casas
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M.
Cascella
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S.
Chatterji
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C.
Cohen
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E.
Collet
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E N.
Gimenez
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H.
Graafsma
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H.
Hirsemann
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K.
Klementiev
,
T.
Kolodziej
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T.
Martin
,
Ralf H.
Menk
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C.
Menneglier
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C.
Meraihia
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J. R.
Murias
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M.
Porro
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M.
Quispe
,
B.
Schmitt
,
S.
Scully
,
M.
Turcato
,
C.
Ward
,
E.
Welter
Open Access
Abstract: The first operational prototype of a high-purity germanium (HPGe) detector developed within the European LEAPS-INNOV project is presented in this work. This prototype features a monolithic, multi-element sensor optimized for high-resolution X-ray spectroscopy in the hard X-ray regime, intended for handing high count rates of 30 Mcps, across a broad energy range (5–100 keV). The present prototype demonstrates a throughput of about 150–200 kcps/pixel, corresponding to a total count rate of about 1.5–2 Mcps for the full 10 element detector. We discuss here a complete laboratory-based characterization of the detector’s performance, as well as an on-beam evaluation at the BM05 beamline of the ESRF synchrotron facility, using monochromatic X-rays in the 20–50 keV energy range. We provide a detailed performance assessment that also includes a phenomenological defect-depth estimation model.
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Dec 2026
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B18-Core EXAFS
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Diamond Proposal Number(s):
[34632]
Open Access
Abstract: Carbon dioxide (CO2) hydrogenation represents a central route for sustainable fuel production and carbon recycling, yet its efficiency is critically dependent on the structural and electronic properties of the catalyst. In practical heterogeneous systems prepared by conventional wet-chemical methods, a distribution of active sites, ranging from atomically dispersed species to subnanometric clusters and nanoparticles, typically coexist in the final catalyst. Here, we investigate how support defect engineering governs this distribution in Ru/TiO2 catalysts with varying metal loadings and oxidative pre-treatments. Comprehensive spectroscopic and imaging analyses, including XPS, HR-STEM, and XAS established a clear correlation between Ru structure and catalytic behavior. Critically low Ru loadings (0.2 wt%) induced a transition from metallic nanoparticles to highly dispersed and single atom species, while oxidative pretreatment generated RuO2 like domains. A fraction of isolated Ru atoms persisted, particularly on defect-rich TiO2, where oxygen vacancies act as anchoring sites, improving stability under redox conditions. Catalytic testing revealed that Ru dispersion and oxidation state jointly determine activity and selectivity: extended metallic Ru or oxidized Ru nanoparticles favor complete hydrogenation to CH4, whereas isolated Ru species promote CO formation via the reverse water–gas shift pathway. The coexistence of these Ru configurations is associated with enhanced low temperature activity, while defect engineered supports improve stability against deactivation. Defect engineering of TiO2 provides an effective strategy to stabilize atomically dispersed Ru and to balance nanoparticles and atomic species, offering a versatile strategy to tune CO2 hydrogenation performance and advance the design of Ru based catalysts for sustainable hydrogenation processes.
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Nov 2026
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DIAD-Dual Imaging and Diffraction Beamline
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Diamond Proposal Number(s):
[33351]
Abstract: Engineering materials selection requires a balance between mechanical strength, environmental impact, and cost-effectiveness. Wood presents distinct advantages, including economy, renewability, and low density. However, the low absolute strength and inherent susceptibility of wood to moisture significantly limit its applications in various engineering fields. Here, the reinforcing effect of cellulose fibers and the advantages of the natural porous structure of wood are significantly enhanced by the combination of densification and alkali treatment. With increased alkali treatment time to remove lignin, the tensile strength of densified pine increased to a maximum of 131 MPa (5 times that of natural pine) and then decreased. The specific energy absorption of the densified wood honeycomb structures is twice that of an engineered aluminum honeycomb, and the wood can be successfully molded into structural components through the regulation of cell wall microstructure for tailored mechanical properties.
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Nov 2026
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I04-Macromolecular Crystallography
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Open Access
Abstract: Motivated by the need for a convenient way to demonstrate the growth of crystals in glass plates by the lipid cubic phase method at crystallization workshops and courses, we developed a lightweight, portable, compact and inexpensive digital microscope device. The device is built around hand-held Wi-Fi and hardwired digital microscopes that are available commercially at low cost and that can use cell phones and personal computers for imaging without the need for unwieldy eyepieces. The device provides illumination from above and below the crystallization plate over a range of brightness levels. It can be used with regular white light and with polarized light to detect birefringent crystals. While not the focus of this study, the new device has been shown to also work with batch and vapour-diffusion plates. Remote monitoring of crystallization plates in a cold cabinet or walk-in refrigerator at 4 °C is possible with the Wi-Fi microscope. Crystals grown in lipid cubic phase and vapour-diffusion crystallization plates were harvested with the aid of the new device and used for diffraction data collection, leading to structure determination at high resolution. Most parts of the device were 3D printed in polylactic acid plastic. The corresponding STL files, included as part of this publication, can be used to make replicates of the current microscope and to produce bespoke devices suited to the specific needs of the user. We envision using the new device for outreach activities at primary, secondary and third-level schools, and at science fairs in support of the citizen scientist. Relatedly, in this study examples are included of recorded images of plant and animal tissue sections. One reveals birefringent materials in a tomato leaf. Another shows optically active crystals of calcium oxalate in onion tunic tissue.
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Oct 2026
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I11-High Resolution Powder Diffraction
I19-Small Molecule Single Crystal Diffraction
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Open Access
Abstract: The selective separation of enantiomers is important for industrial technologies such as pharmaceuticals, biotechnology, and agrochemicals. Chiral porous materials have been used as the stationary phase for the chromatographic separation of enantiomers; however, they lack synthetic and performance designability. Here we present a new chiral metal-organic framework with excellent chromatographic enantioseparation performance for a family of aromatic chiral molecules. This material has been developed by diversifying the amino acid sidechains appended to an underlying common structural framework. The structure of the framework places the bulky isopropyl sidechain of L-valine in the one-dimensional pore channels characteristic of the materials family, modulating the accessible space to emphasize the helical shape of the channels. The dimensions of the pores are adapted to those of guests, through conformational flexibility directed by the sidechain, creating appropriate adsorption sites for functionalized aromatic guests. This porous framework affords superior enantioseparation performance compared to the same underlying framework decorated with the shorter methyl sidechain. These results demonstrate that the structure and porosity of dynamic chiral metal-organic frameworks can be tailored using amino acid-derived linkers and enhance the enantiomeric separations through stimulation of conformational flexibility.
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Oct 2026
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Open Access
Abstract: Non-destructive evaluation (NDE) is used to detect and characterise defects in safety-critical components. This paper focuses on manual pulse-echo ultrasonic testing applied to the sizing of surface-breaking crack-like defects. In the field, practitioners often use A-scans from single element, pulse-echo ultrasonic testing. Machine learning, and in particular neural networks, have huge potential for applications to NDE-type problems due to their ability to recognise patterns from signals. Accurate predictions require large, labelled databases yet there is a paucity of such ultrasonic data for surface-breaking thermally fatigued cracks. To address this deficit, this work demonstrates that a database composed entirely of simulated, synthetic A-scans provides promising predictions on measured data. Crack height predictions with a mean absolute error of around 0.124 mm are achieved for measured data (on cracks between 0.5 mm and 4 mm). When tested on simulated A-scans, both height and tilt angle predictions are extremely accurate (to within 0.035 mm and 0.41°, respectively). To achieve such accuracy the in-situ inspection techniques were mimicked, with particular attention paid to the characteristics of the thermally fatigued crack species, and the single element transducer and its input signal. The details of the finite element simulations that generated the database are presented here. The work outlined in this paper shows that A-scans can be used to size defects using neural networks trained entirely on synthetic data, informed by experimental measurements, with potential applications for improving the efficiency of sizing cracks in-situ.
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Oct 2026
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I11-High Resolution Powder Diffraction
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Open Access
Abstract: Nanostructuring has been proposed for alloys to be used in future fusion reactors, as a high grain boundary density may act as a sink for irradiation-induced defects, enhancing irradiation tolerance. We use molecular dynamics to model collision cascades in nanocrystalline iron and compare the damage evolution to that observed in initially perfect, single crystalline iron. The nanocrystalline material is generated either by Voronoi tessellation or severe plastic shearing. Upon irradiation, we observe grain coarsening, with all initially nanocrystalline simulation cells becoming single crystalline above 2 displacements per atom (dpa). Above a damage dose of 1 dpa, nanocrystalline cells show a lower dislocation density and lower lattice swelling than their initially pristine counterparts. Experimental X-ray diffraction data is collected from nanocrystalline iron samples made by high pressure torsion and subsequently subjected to self-ion irradiation. Line profile analysis data agrees with the trends observed in the atomistic simulations, revealing the presence of an irradiation-induced annealing process, with a clear increase in grain size and reduction in micro-strain with increasing dose.
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Sep 2026
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I12-JEEP: Joint Engineering, Environmental and Processing
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Abstract: High-pressure reverse osmosis concentrates (HPROC) generated from coal chemical zero-liquid-discharge processes accumulate nitrate in high-salinity matrices that deteriorate downstream salt recovery and nitrogen management. This necessitates selective nitrate conversion before evaporation-crystallization. Electrocatalytic reduction offers a promising route to convert nitrate into ammonia, yet electrocatalyst design remains largely empirical, complicating the development of manufacturable electrodes for practical applications. Herein we developed a literature-informed interpretable machine learning (ML) framework to screen the CuNi@FeO electrocatalyst toward highly selective nitrate-to-ammonia conversion under high-salinity conditions. The self-supporting CuNi@FeO was fabricated by spontaneous deposition on sacrificial iron foam and it could realize spatially and energetically nitrate activation, hydrogen supply, and hydrogen evolution reaction (HER) suppression, accounting for a Faradaic efficiency (FE) of 98.74% and an ammonia yield of 19.56 mg h−1 cm−2 at −1.0 V vs. reversible hydrogen electrode (RHE). Operando spectroscopy and theoretical calculations revealed a synergistic multisite pathway involving the sequential *NO3→*N→*NHx conversion. The membrane-electrode assembly reactor could sustain 200 mA cm−2 for over 100 h and ammonia FE of 91.46% at cell voltage of 2.5 V during treatment of real industrial wastewater concentrate. This work establishes a paradigm shift to ML-powered screening of electrocatalyst toward scalable nitrate valorization from industrial concentrates.
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Sep 2026
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I15-1-X-ray Pair Distribution Function (XPDF)
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Diamond Proposal Number(s):
[41669]
Open Access
Abstract: Aqueous miscible organic solvent treatment (AMOST) of borate-intercalated layered double hydroxides (LDHs) generates predominantly mono-/few-layer nanosheet materials that retain exceptionally high N2 BET-derived surface areas and pore volumes following isolation as dry powders. This approach is effective across a diverse range of LDH metal compositions (M2+: Mg2+, Ni2+, Co2+, Cu2+, and Zn2+; M3+: Al3+, Fe3+ and Cr3+; M4+: Ti4+ and Zr4+). For example, the AMOST of Ni4Ti-borate-LDH exhibits a remarkable N2 BET specific surface area of 802 m2 g−1, one of the highest reported values for an LDH, and approximately 90% of the theoretical maximum for a monolayer platelet of the same lateral dimensions and composition. To enable more rigorous comparison of the apparent extent of exfoliation across compositions, we introduce a geometry-normalised specific surface area metric as a comparative proxy which accounts for composition-dependent mass and dimensional effects. This work establishes AMOST of borate-LDHs as a versatile synthetic methodology that is operationally simple and potentially scalable for post-synthetic processing of LDH nanosheets.
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Sep 2026
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