Chemical behavior of nanocatalysts studied with BESSY II and NanoLab

A new study in Angewandte Chemie Int. Ed. reports the synthesis of a rare mononuclear lithium–carbene complex as a promising precursor for atomic layer deposition (ALD) of lithium silicate thin films — relevant for next-generation battery technologies. Using TURBOMOLE quantum chemistry, the authors performed detailed DFT calculations to: ✔️ Predict the molecular structure of the Li–carbene complex ✔️ Compute bond dissociation energies ✔️ Rationalize reactivity trends observed during ALD These simulations complemented experimental single-crystal XRD results and revealed the preferred ligand cleavage pathways. Together, theory and experiment provided new insights into the stability and reactivity of lithium precursors, paving the way for advanced thin-film deposition strategies. This work highlights how TURBOMOLE enables accurate and efficient electronic structure modeling, supporting cutting-edge research in materials chemistry and energy storage. ⚡🔋 📖 Read the full article: https://lnkd.in/eQq-HtMK #QuantumChemistry #DFT #TURBOMOLE #ALD #BatteryMaterials #ComputationalChemistry

Tuesday publication post! 📖 The chimie-douce (soft chemistry) route is a powerful way to synthesize inorganic and hybrid materials under mild conditions. This newest publication from Charles Sidhoum, Dris Ihiawakrim, Mohamed Haouas, Doru Constantin, François Schosseler, Mateusz Odziomek, Kahina Vertchik, Amélie Leforestier, Clément Sanchez, and Ovidiu ERSEN, focuses on synthesizing tungsten oxide and following the process using complimentary techniques. Using in situ liquid-phase TEM with #PoseidonAX, researchers from the #IPCMS were able to directly observe the dynamic formation process at the nanoscale: 💧 Capture the earliest stages of material nucleation in liquid 📈 Track the growth of nanoscale clusters into larger networks 🔬 Reveal how these assemblies eventually form a dense gel structure This correlative, multiscale approach—combining in situ microscopy, scattering, diffraction, and spectroscopy—provides unprecedented insight into gel formation pathways. With Poseidon AX, researchers can capture real-time transformations in liquid environments, gaining a deeper understanding of how nanomaterials assemble and evolve. Want to read the entire work? Find it here: https://hubs.li/Q03Ft89M0 #Protochips #InSituLiquidCell #FindYourBreakthrough

Excited to share that our latest work "Pentacene-like Frontier Orbitals in Angularly Fused Bisacene Spin-Coated Thin Films" has been published in The Journal of Physical Chemistry C! In this paper, we unveil the electronic structure of the highest occupied and lowest excited unoccupied molecular frontier orbitals in semiconducting angularly fused bisacenes thin films. By a combination of electron spectroscopies, we demonstrates that the delocalized character of the electrons along the angularly fused bisacene is limited to the acene subunit and it can be foreseen as a promising alternative to pentacene in future organic devices. Read the full article here: https://lnkd.in/eW4kMmwd

Our group, in collaboration with Shahab Derakhshan, has published a new article in Chemical Science Journal describing the colloidal synthesis of ultrathin KFeS2 and RbFeS2 nanowires, representing a long-standing challenge in the field of low-dimensional materials. While two-dimensional van der Waals compounds can be readily exfoliated or grown in solution, extending soft-chemistry approaches to non-van der Waals systems has proven much more difficult. By exploiting the covalent [FeS2]⁻ chains that define the crystal structure, we achieved nanowires only a few nanometers wide and several microns long, with uniform, strongly anisotropic growth. These materials exhibit size-dependent magnetic behavior, including suppressed interchain interactions and reduced antiferromagnetic ordering temperatures compared to the bulk, showing how morphology can fundamentally reshape physical properties. Beyond KFeS2 and RbFeS2, this work establishes a pathway for accessing a broader family of non-van der Waals 1D materials with potential applications in quantum and magnetic technologies. https://lnkd.in/eEfJuTmK

🚀 New study published in the Journal of the American Chemical Society ACS Publications! An international team led by CNR-IOM presents a breakthrough in ultrafast molecular dynamics. Using ultrashort X-ray pulses from the FERMI free electron laser at the Elettra Sincrotrone Trieste, researchers were able to observe how electrons and atoms move and reorganize within a molecule over the course of just a few femtoseconds. For the first time, weak “shake-down” signals were monitored in real-time during a photochemical reaction, offering unprecedented insight into molecular changes preceding dissociation. This time-resolved shake-down spectroscopy is a powerful new tool for studying ultrafast processes in chemistry and materials science. 📖 Read the full study: https://lnkd.in/ddxdv55Q #CNR #IOM #FERMI #Elettra #UltrafastScience #Chemistry #XRaySpectroscopy #ScientificPublication

Optimum electrocatalysts are defined by their ability to provide optimal binding sites for intermediates during an electrocatalytic reaction. However, every catalyst undergoes structural evolution accompanied by atomic rearrangements leading to the redistribution of the active sites. This redistribution may enhance or degrade the catalytic performance depending on the atomic structure and concentration. Therefore, it is important to understand the structural dynamics of electrocatalysts during a catalytic cycle to predict and control their reconstructions. Researchers from Seoul National University, Institute for basic science (IBS), Cornell University, DGIST (Daegu Gyeongbuk Institute of Science and Technology) and Korea University including Prof. Jungwon Park described a general principle for understanding and predicting reconstruction of Cu-based bimetallic electrocatalysts (CuM, M = Ag, Fe, Zn, Pd) based on dissolution-redeposition dynamics during electrochemical CO₂RR studied using electrochemical liquid-phase scanning transmission electron microscopy (e-LPSTEM). Their analysis revealed that surface states of CuM on reconstruction are determined by Cu, M atomic miscibility. They discovered that the elemental preferences for dissolution are altered by CO₂RR intermediates which shifted them away from oxophilicity-defined behaviour leading to selective Cu dissolution-redeposition in CuM. This reconstruction further impacted spillover in CO₂RR and controlled not only ethylene/ethanol selectivities but also formation of C₁/C₂ compounds. Finally, researchers have also developed a methodology for controlling reconstruction dynamics providing opportunities for optimum catalyst design. e-LPSTEM experiments were performed on a JEOL 2100F microscope equipped with a Gatan Inc. UltraScan 1000XP camera operated at 200 kV using a Protochips Poseidon Select in-situ electrochemical liquid cell holder. This in-situ e-LPSTEM image series demonstrates the formation of nanoparticles and their dynamic structural evolution involving growth, coalescence and dissolution-redeposition under an applied cathodic potential during CO₂RR. Read the interesting work published in the journal Nature Catalysis. https://lnkd.in/dxuNjgkX JEOL USA JEOL EUROPE JEOL Ltd. #CO2RR #structuralevolution #structuraldynamics #activesites #dissolutionredeposition #electrocatalysis #STEM #insituSTEM #eLPSTEM #electronmicroscopy

At the University of Warwick, Dr. David Walker and his team are advancing materials research using XRDynamic 500. Anton Paar's X-ray diffraction (XRD) system. With hundreds of users across physics, chemistry, and engineering, XRDynamic 500 supports critical investigations of battery materials, solar cells, pharmaceuticals, and catalysts. Its high-resolution, high sensitivity, and flexible configuration delivers reliable insights that drive impactful research and world-leading publications. 🔎 Discover more about XRDynamic 500 🔗 https://loom.ly/m2nlABU #antonpaar #xrd #diffractometer #xraydiffractometer

At the University of Warwick, Dr. David Walker and his team are advancing materials research using XRDynamic 500 – Anton Paar's X-ray diffraction (XRD) system. With hundreds of users across physics, chemistry, and engineering, XRDynamic 500 supports critical investigations of battery materials, solar cells, pharmaceuticals, and catalysts. Its high-resolution, high sensitivity, and flexible configuration delivers reliable insights that drive impactful research and world-leading publications. 🔎 Discover more about XRDynamic 500 🔗 https://loom.ly/I6W__60 #antonpaar #xrd #diffractometer #xraydiffractometer

A new breakthrough in sodium-ion battery research: scientists at Tokyo University of Science have discovered how scandium doping can dramatically extend battery life by stabilizing sodium manganese oxide cathodes. . This innovation addresses one of the biggest challenges in sodium-ion technology—capacity fading—and could accelerate the transition toward cost-effective, sustainable alternatives to lithium-ion batteries. . Read the full review on Quantum Server Networks: 👉 https://lnkd.in/ezz54n4P . #SodiumIonBattery #ScandiumDoping #BatteryInnovation #EnergyStorage #CleanEnergy #AdvancedMaterials #MaterialsScience #NextGenBatteries #SustainableEnergy #QuantumServerNetworks

𝐑𝐞𝐬𝐞𝐚𝐫𝐜𝐡 𝐏𝐮𝐥𝐬𝐞 𝟑.𝟖: Published in ACS Energy Letters, a study led by Prof. Subhadip Ghosh and his students from the School of Chemical Sciences, NISER, reports Dexter-type energy transfer in perovskite nanocrystal–dye systems. By increasing the number of facets in CsPbBr₃ nanocrystals from 6 to 12 and 26, the team achieved markedly higher transfer efficiency due to stronger dye binding. Supported by fluorescence correlation spectroscopy and single-particle studies, the work highlights facet engineering as a powerful strategy to tune interfacial interactions and boost applications in photocatalysis, sensing, and light harvesting. 𝗧𝗵𝗲 𝗳𝘂𝗹𝗹 𝗽𝗮𝗽𝗲𝗿 𝗰𝗮𝗻 𝗯𝗲 𝗮𝗰𝗰𝗲𝘀𝘀𝗲𝗱 𝗵𝗲𝗿𝗲: https://lnkd.in/gkiEV6fX #ACSEnergyLetters #NISER #Perovskite #Nanocrystals #EnergyTransfer #FacetEngineering #ScientificResearch #ChemistryResearch #Photonics #LightHarvesting #Sensing #Photocatalysis #NISERResearch #DexterMechanism #MaterialsScience #NISERResearchPulse