cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15151/esrf-es-2250350049
title: Cobalt Manganese Oxides as Oxygen Evolution Catalysts in Acidic Media

description: Here, we propose a study of Co and Mn K-edge XAS and EXAFS spectra of cobalt manganese oxide spinel catalysts for the oxygen evolution reaction (OER) in acidic conditions. Using a combination of an established flow cell setup and an industrially relevant MEA cell, operando measurements of gas-evolving reactions can be conducted under realistic operating potentials and current densities. This allows identification of intermediate phases in the catalyst and understanding of its structural evolution. Through interpretation of the pre-edge and rising edge features in XANES spectra, and the evolution of M-O and M-M (where M could be Co or Mn) coordination environments from FT-EXAFS spectra fitting, we aim to address the key question: how do the Co and Mn oxidation states and coordination environments evolve with potential in an acidic electrolyte?
DOI: 10.15151/esrf-es-2250353973
title: Investigating morphological evolution in electrostatically-templated self-assembly systems by TR-SAXS

description: Polymerization-induced electrostatic self-assembly (PIESA) is a recently introduced reaction-assembly network which has proven to be a novel synthetic pathway for controlled design of coacervate(-like) or polyion complex (PIC) nanostructures. Guided by one of our pioneering studies, we recently started using PIESA for creating nucleic acid loaded micellar structures. By varying the chemistry and assembly conditions, micellar constructs with distinct morphological features and temporal evolution profiles could be obtained. To gain a fundamental understanding of how experimental variables impact PIESA-driven structure formation and evolution, we propose to use tr-SAXS. Given that morphologies evolve rapidly, high intensity synchrotron X-rays and fast mixing/flow capillary sample environments available at ID02 are instrumental for this research.
DOI: 10.15151/esrf-es-2290398071
title: Electronic structure of CeO2

description: The electronic structure of CeO2 by angular dependent RIXS
DOI: 10.15151/esrf-es-2250132933
title: A transient smectic state during starch gelatinization?

description: The gelatinization process (melting) of starch is influenced by the amount of water present in the system. Based on earlier (unpublished) work from our group on the gelatinization of maize starch (with A-type crystallinity), it is suggested that gelatinization produces a transient stage in which the crystalline layers are transformed into smectic ones with comparable density. In this state, there is still some ordering, but these rod-like mesogens are able to move and rotate laterally, resulting in a loss of crystallinity. This feature is believed to ultimately translate into the observed water content dependent gelatinization differences. To consolidate these concepts, similar morphological work on the water content dependent gelatinization of potato starch is required as potato starch displays the B-type starch polymorph with a Bragg reflection related to the interchain packing in the crystallites, which may be preserved in the – for the time being hypothetical - smectic state
DOI: 10.15151/esrf-es-2250136202
title: 4D X-ray computed tomography for gradient membrane-based high-temperature proton exchange membrane fuel cells

description: This study focuses on optimizing the performance and durability of high-temperature proton exchange membrane fuel cells (HT-PEMFCs). Challenges such as compromised mechanical properties and limited proton conductivity hinder their practical application. Recently, we have developed a novel manufacturing approach by combining Polybenzimidazole (PBI) and Polyvinylpyrrolidone (PVP) membranes using a dual-nozzle spray coating method, demonstrating superior electrochemical performance and durability. However, the study of fuel cells on processing, performance and structure remains fragmented. Real-time CT monitoring of the gradient membrane will enable to bridge the gap and generate a 4D multiphysics model that includes morphological evolutions, such as acid leaching, catalyst migration, membrane surface defects, and catalyst cracks initiation and propagation. The actual 4D (3D+time) geometric model enables multi-physics simulations.
DOI: 10.15151/esrf-es-2250136317
title: Understanding molecular interactions between Dengue virus capsid protein (DENV-C) and cellular lipid droplets (LDs): In situ XRR insights fr

description: Dengue virus (DENV) is the cause of mosquito-borne dengue fever. With no effective treatments or vaccines, there is an urgent need for detailed understanding of the DENV lifecycle for devising new pathways for tackling DENV infections. Central to DENV’s lifecycle is its replication, a process that has been very recently linked with lipid droplets (LD; ubiquitous multifunctional intracellular organelles of 0.05-100 um in size), with DENV capsid proteins (DENV-C) found accumulating on LD, leading to nucleocapsid formation and viral particle self-assembly. Critically, this process is initiated by the adsorption of DENV-C onto the LD surface. As part of a recently funded 3-year £1.33m EPSRC (UK) – SFI (Ireland) project, we propose first XRR measurement of the classic Langmuir monolayer at air-water interface and their interaction with DENV-C proteins of different sequences injected in the subphase. The results will complement neutron scattering and molecular dynamics (MD) simulations.
DOI: 10.15151/esrf-es-2250136369
title: Investigating Sr-(Au,Zn)-H systems at ID06-LVP: are high-temperature superconducting hydrides at ambient pressure feasible?

description: Very recent theoretical predictions suggested the existence of high temperature superconducting hydrides (e.g. SrAuH3 (TC = 122 K) and SrZnH3 (TC = 107 K)) at ambient pressure. These hydrides are predicted to have a simple cubic perovskite structure and are expected to be accessible via high pressure synthesis route above 8 GPa, remaining kinetically stable at ambient p, T. The computational demonstration of the feasibility of such hydrides at ambient pressure is exciting and is expected to initiate intensive experimental activities. Here we propose to study reaction mixtures SrH2/T/H2 (T = Au, Zn) at pressures up to 12 GPa by in situ synchrotron diffraction using ID06-LVP at the ESRF. The aim is to exploit the well-controlled p, T environment in large volume press experiments – in combination with angle-dispersive diffraction – for exploring formation conditions, high p,T phase relations, and potential recovery of the predicted superconducting hydrides SrAuH3 and SrZnH3.
DOI: 10.15151/esrf-es-2250138372
title: In-situ Light-Induced Halide Diffusion and Structural Dynamics in Amino Acid-Incorporated Lead-Halide Perovskites

description: Lead-halide hybrid perovskites (RNH3PbX3, X = halide) are promising for next-generation optoelectronic devices due to their strong light absorption and photoluminescence. However, interfacial halide diffusion often leads to mixed alloys, compromising sharp interfaces. To address this, we used a bio-inspired approach by incorporating amino acids into MAPbBr3 crystals. Preliminary findings in a previous experiment showed that Lys significantly slows Cl and I diffusion, stabilizing the perovskite structure. Additionally, light-induced halide segregation and re-mixing were observed, with diffraction peak shifts during and after UV illumination influenced by Lys incorporation. This proposal aims to further investigate halide diffusion, segregation, and vacancy formation using in-situ UV and HR-PXRD analysis at ID22, providing insights for improved material control in optoelectronics.
DOI: 10.5281/zenodo.17695782
title: Initial-Model-Free Inversion of Multimodal Surface Wave Dispersion Curves via Implicit Reparameterization
DOI: 10.5281/zenodo.17695783
title: Initial-Model-Free Inversion of Multimodal Surface Wave Dispersion Curves via Implicit Reparameterization
DOI: 10.15151/esrf-es-2228402278
title: Understanding selective oxidation of light alkanes over bio-mimetic Fe-MOFs by X-ray spectroscopy and diffraction

description: This proposal aims to explore the selective oxidation of light alkanes over novel Fe MOFs catalysts by a comprehensive suite of synchrotron techniques. Using Fe K-edge XAS and vtc-XES, we will selectively probe the different Fe active sites, while tracking the long-range stability of the MOF scaffold by PXRD under operando conditions. The interest of investigating Fe-MOFs comes from their potential of mimicking the unique selectivity of Fe enzymes and thus holding promise for the selective oxidation of light alkanes, such as propane, and ideally methane. Similar Fe-MOFs structure with different active site locations (MOF node vs functionalized linker) will be studied, with variation in activation and reaction conditions, guided by laboratory test results. The resulting spectroscopic details on the active Fe sites and reactive intermediates are expected to unlock electronic/structural insights, allowing the design of improved MOF-based selective oxidation catalysts.
DOI: 10.15151/esrf-es-2249471705
title: Investigating the structural and chemical properties in the oxidation of U-Th MOx

description: The long-term stability of uranium dioxide spent nuclear fuel is of significant concern to the UK nuclear industry. UO2 oxidises to U3O8 during long-term waste storage, altering the structural and chemical properties and adding complexity to its safety performance as a waste form. Spent nuclear fuel can be combined in a solid solution with ThO2 to provide non-proliferation benefits and improved long-term stability. Previous investigation into the oxidation of U-Th MOx indicate oxidation is fully inhibited by a very small quantity of doped thorium. Where oxidation did occur, the structural transformation has significant differences to pure UO2, with one expected stable phase being entirely missing. In this proposal, we aim to correlate the structural and chemical changes occurring in the oxidation of U-Th MOx, utilising both in-situ diffraction and spectroscopy measurements to determine the overall inhibition mechanism.
DOI: 10.15151/esrf-es-2249472637
title: Investigating actinide binding behaviour with soft donor ligands through X-ray absorption spectroscopy

description: With the proposed studies, we aim to investigate the binding behaviour in organometallic actinide (An) complexes and thus contribute to the fundamental understanding of An coordination chemistry. Soft donor ligands have rarely been investigated for the An series, but provide deeper insights into trends of covalency and ionicity in the corresponding bonds. In continuation of previous measurements, we investigate An complexes with a phosphorus-containing isoindolin-1-one derivative (PPh2(phthal)) as (O,P)-donor ligand as well as with N-methylimidazole-2-thiolate (mt), as a further (N,S)-donor ligand system. For a detailed insight into the local electronic structure, high energy resolution fluorescence-detected X-ray absorption near edge structure (HERFD-XANES) measurements will be performed at the An M4 edges, in combination with Resonant Inelastic X-ray Scattering (RIXS). In addition, conventional XANES spectroscopy at the ligand K-edges provides information about the metal-donor atom o
DOI: 10.15151/esrf-es-2249473818
title: Probing multiple Nanocatalysts with various Coherent Diffraction Imaging techniques in Bragg condition

description: Platinum group metal (PGM) particles are widely used as catalysts in a variety of relevant (electro)catalytic processes. Bragg Coherent Diffraction Imaging (BCDI) is particularly well suited to study strain during catalytic reactions. However, it suffers from two drawbacks: (i) BCDI-probed crystals are typically 10 to 100 orders of magnitude larger than those used commercially, (ii) BCDI studies lack statistical data and often focus on very few crystals. The use of poly-particle BCDI (ppBCDI) and Bragg Ptychography (BP) to map areas containing multiple Pt and Pd nanocatalysts would allow both issues to be addressed and ultimately validate that both techniques, including their data treatments, lead to comparable results.
DOI: 10.5281/zenodo.17695680
title: ECOG-08532
DOI: 10.5281/zenodo.17695681
title: ECOG-08532
DOI: 10.15151/esrf-es-2249474906
title: Eggshell characterisation of the early sauropodomorph dinosaur Massospondylus

description: While most known dinosaur egg consist of a hard calcitic shell, including their avian descendant, a recent study suggested early dinosaurs laid soft-shelled eggs. This result is quite controversial, mostly as it is based on the study of a single species, and also as the visible light Raman spectroscopy results presented are quite disputed. We propose to characterise the eggshell of another sauropodomorph dinosaur, Massospondylus, being of older geological age and earlier-branching position. Traditional method have resulted in vastly contradicting results, interpreting these egg as soft, semi-rigid, or hard-shelled. We propose to use synchrotron X-ray texture tomography to inspect these eggshell in fine details, allowing more in depth interpretation of their crystal lattice. This unexplored method in this field will provide important information to understand the reproduction mode in early dinosaurs.
DOI: 10.15151/esrf-es-2249476415
title: Quantitative intracellular distribution of WazaGaY

description: We developed WazaGaY, a novel, water‐soluble (i.e. Waza~), gallium(III)‐substituted aza‐BODIPY (i.e. ~GaY) fluorophore engineered for bimodal fluorescence and nuclear imaging performance, and tumor-targeting efficacy. WazaGaY exhibits outstanding in vivo tumor discrimination, demonstrated in 5 different tumor types. However, a quantitative, precise mapping of its intracellular distribution is necessary for further advancement of this compound towards image-guided surgical interventions. Fortunately, the intrinsic presence of the gallium atom, together with the advanced nanoscale imaging capabilities offered by the ID16 cryo-nanoprobe—recently enhanced by high-throughput, AI-guided XRF—provides a unique opportunity to determine how, where, and in what quantities this promising compound targets cancer cells.
DOI: 10.15151/esrf-es-2249477827
title: Investigating the Impact of Ionomer Coverage on Ag-based GDE Stability and Performance in CO₂ Reduction via High-Resolution 4D Nano-Tomograp

description: Achieving viable and cost-effective CO₂ electrolysis requires a deeper understanding of the catalyst-electrolyte interface. This project explores local ion distribution and degradation mechanisms in Ag-based gas diffusion electrodes (GDEs) with different ionomer coatings, assessing their impact on catalytic activity, stability, and performance in CO₂ reduction (CO₂RR).
Using X-ray nano-holo-tomography, we will study the structural evolution of functionalized Ag nanoparticles and the formation of potassium carbonate, correlating their spatial distribution with ionomer coverage and mass transport properties under ex situ and operando conditions. Initial post-mortem analysis of Ag@ionomer-based GDEs will inform the development of an improved operando cell, enabling 3D imaging of dynamic processes under realistic CO₂RR conditions. This research is part of MSCA-DN: ECOMATES, aiming to advance CO₂ electrolysis technologies.
DOI: 10.15151/esrf-es-2249479008
title: Health effects of air pollution - experimental study using an innovative platform using a realistic simulation smog chamber

description: Air pollution is responsible for millions of premature deaths every year and is currently the second risk for health worldwide. To understand the mechanisms
underlying these effects, we developed a new type of exposure studies, using a smog chamber coupled to isolators hosting mice. In this context, we recently develop
new exposure protocols, including metals and/or dusts. In this proposal, we propose to use μXRF to localize Cu, Fe, Si, Al signals in lungs of mice exposed to these
new simulated realistic atmospheres. Thanks to these experiments, we should determine if the pollutants reach the lungs, thus validating our exposure protocol, as
well as identify the site of deposition of the elements in the lungs. This will help us understand the underlying effects on health of such exposures.
DOI: 10.15151/esrf-es-2249483164
title: Operando HE-XRD Investigations on the Structural Adaptations of Oxygen Evolution Electrocatalysts in Membrane-Electrode-Assembly Devices for

description: Electrochemical water splitting and oxygen evolution reaction (OER) present a cornerstone for the on-going sustainable development strategies focused on de-fossilization of the industrial and transport sectors through the production of green H2. However, substantial discrepancies between aqueous model and applied electrolyzer studies in terms of operating conditions, electrode architecture and reactant/product transport mechanisms impede the knowledge transfer between fundamental and applied research. We aim to breach this divide through operando high-energy X-ray diffraction (HE-XRD) studies on an electrolyzer level. Our operando experimental approach will contribute to the understanding of decisive interfacial properties to develop mitigating operational strategies for meliorating electrolyzer performance and design novel OER catalysts with improved electrocatalytic activity and stability.
DOI: 10.15468/dl.45nmud
title: Occurrence Download

description: A dataset containing 3436 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Asia",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Alternanthera philoxeroides"
 ]
}

 The dataset includes 3436 records from 55 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0005114-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15151/esrf-es-2248510965
title: The activation mechanism of Pt(IV) prodrugs in biological tissues: using X-ray Absorption Spectroscopy study to track reduction kinetics

description: Pt(II) complexes (like cisplatin, oxaliplatin and carboplatin) still belong to the most important anticancer drugs. However, their application has severe adverse effects and drug resistance is common. To improve the tumor specificity, we have developed albumin-targeted Pt(IV) prodrugs, which have an improved anticancer activity and are being (pre)clinically developed towards first in man clinical trials. We showed that the prodrugs accumulate in malignant tissues, where they enter the cancer cells by endocytosis. The drugs are activated by reduction, releasing the active Pt(II)-drug. The experiments proposed here are aimed at exploiting X-ray Absorption Spectroscopy to determine the Pt oxidation state and its local environment of the anticancer agents in solution, within cancer cells and (tumor) tissues. This will allow us to better understand the behavior of the new Pt(IV) prodrugs in biological systems and to unravel the activation by reduction processes of Pt(IV) complexes.
DOI: 10.15151/esrf-es-2248510057
title: Synergistic modulation of redox equilibria in high entropy oxides: an in-situ X-ray absorption spectroscopy investigation

description: High entropy oxides (HEOs) are an emerging class of materials with significant potential for applications in catalysis, energy conversion and storage due to their tunable properties. The unique behavior of these materials arises from the synergistic interactions between the multiple cations within the solid solution, often referred to as the "cocktail effect." However, the underlying mechanisms governing these interactions, particularly their influence on redox equilibria, remain poorly understood. This study aims to utilize in situ X-ray absorption spectroscopy (XAS) to investigate how the redox equilibria of cations are affected by the cooperative effects that emerge when multiple cations coexist in HEOs. Specifically, we focus on the prototypical HEO, Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O, and related compounds with fewer components, examining the redox behavior of Co, Ni, and Cu upon heating in progressively reducing conditions. This study will provide crucial insights into the role of indiv
DOI: 10.15151/esrf-es-2248510570
title: Ion pairing of (hydrogen)tungstate anions with sodium in hydrothermal fluids and its impact on W transport in the Earth's crust

description: This project aims at improving our knowledge about the tungsten speciation in hydrothermal fluids responsible for ore deposit formation. These new data will be obtained using in-situ XAS to study the pairing of the (hydrogen)tungstate ion with alkalis (Na, K). The analysis will be coupled with thermodynamic models, to determine their stability and solubility in aqueous fluids under a wide range of temperatures, pressures and pH. The results obtained in this proposal are indispensable for the rigorous interpretation and valorization of previous in-situ XAS measurements as well as literature data.
DOI: 10.15151/esrf-es-2248511485
title: Strain in Al/Co/Pt(111) sandwich with peculiar magnetic anisotropy properties

description: Pt/Co/AlOx trilayer is largely studied due to its strong perpendicular magnetic anisotropy (PMA). While previous studies have focused on the role of Co/Al interface oxidation, recent findings suggest that the strain induced by the Al layer on the Co lattice can tune the PMA. Our measurements on a Pt(8)/Co(0.9)/Al(tAl) wedge show a striking double sign change of the magnetic anisotropy as a function of thickness and oxidation of the Al layer, with an increase of PMA when the Co/Al interface becomes metallic. This suggests that strain might govern the observed anisotropy changes. We aim to highlight a variation of the in-plane lattice parameter of the Co layer vs. Al thickness and oxidation degree of the Co/Al interface and relate it to our PMA results. We propose to carry out in-situ measurements on a sample grown epitaxially on a Pt(111) crystal. The in-plane lattice constant of Al/Co/Pt(111) films with Co as thin as 4 ML will be measured by glancing angle x-ray diffraction.
DOI: 10.15151/esrf-es-2248514048
title: "Pressure-Enhanced Orbital Magnetism in VI₃ - A Study of an Unprecedented Increase in Curie Temperature"

description: Magnetocrystalline anisotropy, a prerequisite for stable magnetism in van der Waals (vdW) systems down to the single layer limit, originates in spin-orbit coupling (SOC). The vdW ferromagnet VI3 represents an example of a strong orbital moment (OM) on the V3+ site. The unbalanced V-I hybridization acts as a trigonal ligand field, which leads to the further splitting of the originally degenerated t2g states occupied by two electrons. Thus we observed a large unquenched OM, detected by the XMCD experiment.
We propose a further XMCD study to investigate the evolution of ferromagnetism and OM in VI3 in high external pressure. The goal is to clarify the microscopic mechanisms causing the dramatic increase of the Curie temperature with simultaneously decreasing saturated magnetic moment and the interconnected changes in structural and magnetic properties at high hydrostatic pressure.
DOI: 10.15151/esrf-es-2248514697
title: Assessing the Environmental and Biological Impact of Cu-based Metal-Organic Framework: A Comprehensive Study using X-ray Raman Scattering

description: Metal-Organic Frameworks (MOFs) are versatile porous materials with applications in catalysis, energy storage, gas capture, and drug delivery. MOFs like copper imidazolate undergo significant biogeochemical transformations when exposed to various environmental and biological media, affecting their fate, accumulation, biodistribution and potential toxicity. Here we propose to use Synchrotron radiation-based X-ray Raman Scattering (XRS) to investigate these transformations. By studying electronic structure and local symmetry changes in CuIm MOF exposed to simulated environmental and biological media from 24 hour to seven days, we can correlate these changes with toxicological profiles, enhancing our understanding of MOF behaviour and their potential impact on environmental health.