B18-Core EXAFS
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Abstract: Dual-atom catalysts (DACs) surpass the limitations of single-atom catalysts by harnessing synergy between adjacent metal sites. Herein, we propose a novel strategy employing d-p orbital synergistic modulation in Fe-Sb DACs. Combined density functional theory and molecular dynamics simulations reveal that the significant d-p orbital synergistic regulation between Fe and Sb sites promotes O2 adsorption and activation, lowers the energy barrier for Osingle bondO bond cleavage, and optimizes water desorption. As a proof-of-concept, Fe/Sb DACs anchored on a nitrogen-doped carbon matrix (Fe/Sb-N-C) were synthesized. The atomic-level local coordination of Fe-Sb dual atoms was systematically characterized by aberration-corrected high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and X-ray absorption fine structure (XAFS) analyses. The as-fabricated Fe/Sb-N-C exhibits exceptional alkaline oxygen reduction reaction (ORR) performance, featuring a half-wave potential of 0.92 V and outstanding durability. Aqueous Zn-air batteries equipped with Fe/Sb-N-C achieve a high maximum power density of 196 mW cm-2 and a specific capacity of 795 mAh g-1. Furthermore, quasi-solid-state Zn-air batteries demonstrate wide-temperature operability (-30 to 60 °C) and stability under high current densities. This work establishes d-p orbital synergy as a new paradigm for designing high-efficiency ORR catalysts, broadening their application in energy devices across extreme temperatures.
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Sep 2026
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DIAD-Dual Imaging and Diffraction Beamline
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Diamond Proposal Number(s):
[41953]
Open Access
Abstract: The development of efficient recycling processes for lithium-ion battery electrode materials is essential for sustainable battery technologies. TiNb2O7 (TNO) is an attractive high-power anode material, but recycling strategies remain largely unexplored. Here, we report a direct recycling approach for TNO anodes recovered from a cycled TNO/LiNi0.6Mn0.2Co0.2O2 cell. We find that residual lithium in recovered TNO promotes the formation of a lithiated rutile impurity phase and Ti2Nb10O29 during thermal processing, which degrades the electrochemical performance of the recovered TNO. Structural and compositional analyses reveal the origin of these phases and guide the development of a recycling route that combines hydrothermal lithium removal with a subsequent heat treatment, preventing impurity formation. Recycled TNO produced by this method delivers high capacity, excellent rate capability, and stable performance at high current densities, achieving 279 (5) and 261 (10) mA h g−1 at 2 and 4 A g−1, respectively, comparable to commercial TNO. These results demonstrate a viable direct recycling strategy for TNO anodes.
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Sep 2026
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I13-2-Diamond Manchester Imaging
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Diamond Proposal Number(s):
[37781]
Abstract: Solvent-free (dry) processing based on polytetrafluoroethylene (PTFE) fibrillation is a potentially environmentally and cost-effective approach to large-scale, roll-to-roll battery electrode manufacture. We show that the PTFE fibril network controls the mechanical response of graphite-based solvent-free electrodes in compression and that the viscoelastic nature of PTFE causes significant electrode thickness recovery after calendering, known as springback. Springback may be ¿40% and may undermine the strict electrode thickness tolerance required in industrial production if poorly controlled. The impact of electrode composition and calendering temperature/speed on springback was investigated. Warm calendering emerged as an effective method to reduce electrode springback to 10% at 200 °C. Electrode compressive response comprised three mechanical regimes: (i) elastic loading, (ii) a plastic plateau, and (iii) a non-linear compaction region, which were well-described by a phenomenological foam model (PFM). Synchrotron X-ray computed tomography (XCT) at incremental compressive strains revealed dynamic porosity evolution had a three regime behaviour comprising initial elastic compression, particle rearrangement and lastly pore collapse and isolation. The dynamics of subsequent springback were described by a generalised Maxwell model (GMM) with two relaxation time constants, and the implications for production discussed.
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Sep 2026
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I12-JEEP: Joint Engineering, Environmental and Processing
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Ronan
Docherty
,
Sam
Riley
,
John D.
Morley
,
Evangelos
Papoutsellis
,
Antonia
Bobitan
,
Jack
Donoghue
,
Kathryn
Rankin
,
Fernando
Alvarez-Borges
,
Luis E.
Salinas Farran
,
Stefan
Michalik
,
Alexander
Liptak
,
Genoveva
Burca
,
Pierre-Olivier
Autran
,
Jonathan
Wright
,
Winfred
Kockelmann
,
Olof
Gutowski
,
Ann-Christin
Dippel
,
Martin
Von Zimmermann
,
Dorota
Matras
,
Bartlomiej
Winiarski
,
John S.
Mangum
,
Melissa
Popeil
,
Donal P.
Finegan
,
James A.
Gott
,
Daniela
Proprentner
,
Geoff
West
,
Louis F. J.
Piper
,
Hongyang
Dong
,
Matthew P.
Jones
,
Francesco
Iacoviello
,
Alice V.
Llewellyn
,
Rhodri
Jervis
,
Yuta
Kimura
,
Koji
Amezawa
,
Oki
Sekizawa
,
Mahmoud
Ardakani
,
Aigerim
Omirkhan
,
Mary P.
Ryan
,
James O.
Douglas
,
Siyang
Wang
,
Finn
Giuliani
,
Neil
Mulcahy
,
Shelly
Conroy
,
Chandramohan
George
,
Andrew M.
Beale
,
Simon
Jacques
,
Samuel J.
Cooper
,
Antonios
Vamvakeros
Diamond Proposal Number(s):
[36699, 38628]
Open Access
Abstract: Battery research increasingly relies on advanced imaging, yet open access to such data remains rare, scattered across various sources, and difficult to find. The Battery Imaging Library (BIL) is the first open, curated collection of multi-modal and multi-length scale battery imaging datasets, accompanied by a searchable, FAIR-compliant website. Distinctive features include the release of raw experimental data (radiographs, sinograms, X-ray and electron diffraction patterns) together with rare operando and multi-resolution datasets. Each dataset is linked to Zenodo DOIs with metadata, ensuring persistence and citability; open-source Python scripts for preprocessing and reconstruction are also provided for various CT modalities. BIL enables algorithm benchmarking, machine learning, and teaching using experimental and industrially relevant data. By combining coverage across modalities, length scales, and chemistries with raw data accessibility and a FAIR-aligned web platform, the Battery Imaging Library provides a foundation for openness and reproducibility in battery imaging. The library is available here: https://www.batteryimaginglibrary.com
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Sep 2026
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B07-C-Versatile Soft X-ray beamline: Ambient Pressure XPS and NEXAFS
B18-Core EXAFS
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Yifeng
Wang
,
Eleanor
Ender
,
Santosh
Kumar
,
Cindy
Tseng
,
Guangmeimei
Yang
,
Boxi
Ye
,
Caiwu
Liang
,
Youli
Yu
,
Norton
West
,
Inderjeet
Chauhan
,
Jun H.
Ng
,
Sid
Halder
,
Sang Gu
Ji
,
Georg
Held
,
Mary P.
Ryan
,
Katie L.
Moore
,
Alex S.
Walton
,
Reshma R.
Rao
Diamond Proposal Number(s):
[42239, 41758, 39622, 37550, 42151]
Open Access
Abstract: Nickel-based cathodes are widely used in alkaline water electrolysis, yet the nature and stability of the active surface under operating conditions remains unclear. In particular, the role of metal/oxo–hydroxo interfacial structures in governing hydrogen evolution activity is not well understood. Here, we employ a multimodal, depth-sensitive approach combining operando Ni L-edge X-ray absorption spectroscopy, depth-sensitive X-ray absorption measurements in total electron yield and Auger electron yield modes, X-ray photoelectron spectroscopy, isotopically labeled nano secondary ion mass spectrometry, and online electrochemical mass spectrometry to directly track the evolution of Ni/NiOxHy interfaces during the hydrogen evolution reaction. Using well-defined sputtered Ni thin films as a model system, we show that progressive reduction of near-surface oxide/hydroxide species is accompanied by a gradual loss of hydrogen evolution activity. Depth-resolved measurements reveal a predominantly metallic outermost surface under cathodic bias, while NiOxHy forms on the surface upon relaxation to open-circuit conditions. Importantly, mild anodic pre-conditioning regenerates subsurface NiOxHy species, resulting in a sustained increase in hydrogen evolution activity upon subsequent cathodic polarization. These results establish the crucial role of metal/oxo–hydroxo interfaces as active phases for hydrogen evolution and provide a framework for engineering robust, Earth-abundant HER cathodes capable of operating under dynamic, real-world electrolysis conditions.
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Aug 2026
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I14-Hard X-ray Nanoprobe
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Diamond Proposal Number(s):
[39828]
Open Access
Abstract: Understanding electrochemical phenomena at complex liquid-solid interfaces requires linking real-time structural dynamics with atomic-scale interfacial chemistry. Here, we integrate in-situ synchrotron X-ray fluorescence and diffraction with high-resolution cryogenic electron and ion multimodal microscopy to provide a mechanistic understanding of Pt-based alloying anodes across length scales. We directly observe the initial lithiation-driven formation of Li2Pt and its evolution to a stable LiPt intermetallic phase during extended cycling via a solid-solution type reaction mechanism. Simultaneously, the solid-electrolyte interphase transitions from an unstable carbonate-rich to a stable LiF-dominated composition, confirmed by cryogenic scanning transmission electron microscopy-electron energy loss spectroscopy. Crucially, cryogenic atom probe tomography reveals spatially distinct compositional regimes within the alloy anode: a lithium-flux-limited, heterogeneous interfacial zone and a diffusion-controlled, homogeneous LiPt alloy bulk. This nanoscale compositional gradient rationalizes the emergent solid-solution reaction mechanism and highlights how kinetic limitations and interface dynamics govern alloy formation and electrochemical stability. Our findings establish a correlative experimental framework that directly links in-situ structural dynamics with preserved near-atomic resolution interfacial chemistry, advancing the rational design of durable alloy electrodes for next-generation energy storage.
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Aug 2026
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B18-Core EXAFS
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Bixian
Ying
,
Zhenjie
Teng
,
Jun
Wang
,
Honghong
Tian
,
Charlotte
Von Petersdorff-Campen
,
Rommel T.
Tolla
,
Iuliia
Mikulska
,
Linus
Voigt
,
Sascha
Nowak
,
Verena
Naber
,
Alexander
Schökel
,
Yuanming
Liu
,
Michael
Merz
,
Peter
Nagel
,
Stefan
Schuppler
,
Katja
Frenzel
,
Adrian
Jonas
,
Lena
Mathies
,
Martin
Winter
,
Karin
Kleiner
Diamond Proposal Number(s):
[31443]
Open Access
Abstract: High-Ni layered oxides are among the most promising cathode materials for lithium-ion batteries (LIBs) due to their high capacity. However, the reliance on Co, a scarce, expensive, and geographically constrained element, poses challenges to sustainability and large-scale deployment. In this study, Ti is investigated as a cost-effective and earth-abundant substitute for Co in LiNi1-xTixO2 (LNTO, x = 0.07 and 0.14), synthesized via a scalable co-precipitation method. EXAFS analyses indicate that no obvious Jahn–Teller distortion is observed in LNTO-1, while DFT calculations suggest that Ti substitution modulates the Ni─O electronic interaction and helps reduce the driving force for cooperative Jahn–Teller distortion within the interconnected NiO6 framework. In addition, it suppresses the detrimental H2–H3 phase transition and reduces internal mechanical stress during cycling. EXAFS and NEXAFS analyses further reveal that TiO6 octahedra act as compensatory structural units that accommodate lattice strain in both bulk and surface regions, thereby stabilizing the rhombohedral framework. As a result, the optimized LNTO-1 (x = 0.07) delivers a high initial discharge capacity of 197.5 mAh g−1 at 0.05 C and retains 80% capacity after 431 cycles at 0.5 C. This work provides strategic insights for the design of sustainable, high-performance cobalt-free Ni-rich cathodes for next-generation LIBs.
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Aug 2026
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I20-Scanning-X-ray spectroscopy (XAS/XES)
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Mohamed A.
Koronfel
,
Aigerim
Omirkhan
,
Hossein
Yadegari
,
D.
Thornton
,
Weiran
Xue
,
Jieming S.
Zhang
,
Liya
Guo
,
Johanna
Nelson Weker
,
J. Frederick W.
Mosselmans
,
Matthew
Kulzick
,
Ifan E. I.
Stephens
,
Mary P.
Ryan
Diamond Proposal Number(s):
[21724]
Open Access
Abstract: Copper is used as the anode current collector in lithium-ion batteries, as well as the electrode itself in other types of lithium batteries. It is nominally a stable material in the organic electrolytes under normal battery operating potentials. Copper dissolution in lithium battery electrolytes has been extensively shown to occur at potentials attainable only in over- discharge/abusive conditions. However, in this work, copper dissolution is shown to occur even under normal cycling conditions, contrary to thermodynamic prediction. Utilising high chemical sensitivity of X-ray absorption spectroscopy, copper oxidation state and concentration are quantified in operando. The results raise concerns about the impact of copper on battery efficiency, lifetime and safety, along with resulting implications on battery cycling.
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Aug 2026
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I11-High Resolution Powder Diffraction
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Diamond Proposal Number(s):
[36397]
Open Access
Abstract: A detailed understanding of solid-state reaction pathways is essential for connecting predictive frameworks, such as density functional theory and machine learning, with experimental synthesis. Microwave synthesis has emerged as a powerful route for preparing inorganic materials, yet the mechanisms governing microwave-driven processes remain poorly understood, particularly for metastable compounds whose formation is highly sensitive to synthesis conditions. Disordered rocksalt oxides (DRX) are high-temperature metastable phases of interest as next-generation Li-ion cathodes. Here, we investigate the microwave reaction pathway of mathematical equation. Combining ex situ phase identification using x-ray diffraction and solid-state NMR with in situ infrared thermography, we show that the reaction proceeds through a reentrant order–disorder–order transformation. Layered Li-Mn-O intermediates disorder above 945mathematical equation to form the DRX phase, while continued heating drives reordering back to layered structures. Infrared profiles reveal a distinct feature marking completion of the disordering transition, enabling precise reaction termination to maximize DRX phase purity. We further examine the impact of phase purity on the “mathematical equation-phase” transition during electrochemical cycling and find that residual layered phases minimally affect performance. These findings indicate that mathematical equation is only stable near 945mathematical equation, yet its electrochemical performance tolerates synthesis-induced impurities.
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Aug 2026
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I15-Extreme Conditions
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Nikolaos
Kelaidis
,
Panagiotis
Mangelis
,
Nikolaos
Moutzouris
,
Ioannis
Koutselas
,
Nagia S.
Tagiara
,
Savvas
Hadjipanteli
,
Emmanuel
Klontzas
,
Dominik
Daisenberger
,
Panagiotis
Oikonomopoulos
,
Theodora
Kyratsi
,
Andreas
Kaltzoglou
Diamond Proposal Number(s):
[37935]
Abstract: Semiconducting clathrates is a class of inclusion compounds with potential application in the field of thermoelectricity. It is known that the type-I clathrate Cs8Sn44□2 crystallizes at room temperature in the cubic space group Ia-3d (No. 230) with high ordering of the two Sn vacancies (□) in the host framework whereas above 363 K it converts to the disordered modification (space group Pm-3n, No. 223) with lower ordering of the vacancies. In the current study, high-pressure X-ray synchrotron diffraction experiments show that this clathrate structure converts upon compression to the disordered modification and also exhibits a bulk modulus of 55.4 GPa. Differential scanning calorimetry determines that the reversibility of the order-disorder phase transition depends largely on the heating-cooling rate. The hot-pressed Cs8Sn44 pellet behaves as an n-type semiconductor with a band gap of 0.33 eV and a maximum power factor of 3.56 μW cm-1 K-2 at 473 K, whereas at higher temperatures it degrades irreversibly into β-Sn, as also confirmed by Raman spectroscopy. First-principles calculations based on density functional theory were combined with Boltzmann transport theory to investigate the bulk modulus and the electron-transport properties of Cs8Sn44 using the constant relaxation time approximation. The computational results show that the electronic properties depend largely on the doping concentrations.
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Aug 2026
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