TY - JOUR A1 - Anker, Andy S. A1 - Aspuru-Guzik, Alán A1 - Bechtel, Tim A1 - Bigi, Filippo A1 - Briling, Ksenia R. A1 - Das, Basita A1 - David, Nicholas A1 - Day, Graeme M. A1 - Deringer, Volker L. A1 - Dyer, Matthew A1 - Eardley-Brunt, Annabel A1 - Evans, Matthew L. A1 - Evans, Rob A1 - Franklin, Barnabas A. A1 - Ganose, Alex M. A1 - George, Janine A1 - Goulding, Mark A1 - Hickey, Niamh A1 - James, Gillian A1 - Kalikadien, Adarsh V. A1 - Kapil, Venkat A1 - Kulik, Heather J. A1 - Kumar, Vishank A1 - Kuttner, Christian A1 - Lam, Erwin A1 - Lederbauer, Magdalena A1 - Lou, Yuchen A1 - Martin, Jennie A1 - Marulanda Bran, Andres A1 - Mathea, Miriam A1 - Pickard, Chris J. A1 - Ruscic, Branko A1 - Ryder, Matthew R. A1 - Sabanza Gil, Victor A1 - Schwaller, Philippe A1 - Segler, Marwin H. S. A1 - Sun, Wenhao A1 - Tanovic, Sara A1 - Treyde, Wojtek A1 - Walsh, Aron A1 - Wu, Ruiqi T1 - Discovering synthesis targets: General discussion N2 - This article is a discussion of the paper "Analysis of uncertainty of neural fingerprint-based models" by Christian W. Feldmann, Jochen Sieg and Miriam Mathea (Faraday discussions, 2025, DOI: 10.1039/D4FD00095A). KW - Automation KW - Materials acceleration platforms KW - Machine learning KW - Materials design KW - Materials discovery KW - Density functional theory KW - Ab initio PY - 2025 DO - https://doi.org/10.1039/D4FD90064B SN - 1359-6640 SN - 1364-5498 VL - 256 IS - Themed collection: Data-driven discovery in the chemical sciences SP - 639 EP - 663 PB - Royal Society of Chemistry (RSC) CY - Cambridge AN - OPUS4-62317 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Xie, Y. A1 - Cui, Y. A1 - Wu, Dejian A1 - Zeng, Y. A1 - Sun, L. T1 - Economic analysis of hydrogen-powered data center N2 - The data center needs more and more electricity due to the explosive growth of IT servers and it could cause electricity power shortage and huge carbon emission. It is an attractive and promising solution to power the data center with hydrogen energy source. The present work aims to conduct an economic analysis on the hydrogen-powered data center. Configurations of hydrogen-powered and traditional data centers are compared and the differences focus on backup power system, converter/inverter, fuel cell subsystem, carbon emission, hydrogen and electricity consumptions. Economic analysis is conducted to evaluate the feasibility to power the data center with hydrogen energy source. Results show that electricity price increasing rate and hydrogen cost are the main factors to influence economic feasibility of hydrogen-powered data center. When the electricity price keeps constant in the coming two decades, the critical hydrogen price is about 2.8 U.S. dollar per kilogram. If the electricity price could increase 5% annually due to explosive growth of electric vehicles and economy, critical hydrogen price will become 6.4 U.S. dollar per kilogram. Hydrogen sources and transportation determine the hydrogen price together. Hydrogen production cost varies greatly with hydrogen sources and production technologies. Hydrogen transport cost is greatly influenced by distances and H2 consumptions to consumers. It could be summarized that the hydrogen-powered data center is economic if hydrogen could be produced from natural gas or H2-rich industrial waste streams in chemical plant and data center could not be built too far away from hydrogen sources. In addition, large-scale hydrogen-powered data center is more likely to be economic. Solar hydrogen powered data center has entered into a critical stage in the economic feasibility. Solar hydrogen production cost has restrained the H2 utilization in data center power systems now, since it could be competitive only when more strict carbon emission regulation is employed, hydrogen production cost reduces greatly and electricity price is increasing greatly in the future. However, it could be expected solar hydrogen-powered system will be adopted as the power source of data centers in the next few years. KW - Hydrogen KW - Date center KW - Economic analysis PY - 2021 DO - https://doi.org/10.1016/j.ijhydene.2021.06.048 SN - 0360-3199 VL - 46 IS - 55 SP - 27841 EP - 27850 PB - Elsevier Ltd. AN - OPUS4-53658 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Venugopalan, T. A1 - Yeo, T. L. A1 - Basedau, Frank A1 - Henke, Anna-Sophia A1 - Sun, T. A1 - Grattan, K.T.V. A1 - Habel, Wolfgang T1 - Evaluation and calibration of FBG-based relative humidity sensor designed for structural health monitoring N2 - In this paper, the evaluation and testing of a fibre optic relative humidity sensor specifically designed for structural health monitoring is discussed in detail. The sensor is based on a polymer coated Fibre Bragg Grating (FBG) where with the increase of the moisture level, the polymer coating swells and thus applies strain to the FBG, causing a Bragg wavelength shift. The device is designed so that the temperature effect on the humidity sensor can be compensated by the inclusion of a second un-coated FBG packaged inside the same sensor probe. The sensor thus produced has been tested extensively and calibrated using both a humidity chamber and standard salt solutions. The probe has demonstrated a very good performance for relative humidity measurements. PY - 2009 DO - https://doi.org/10.1117/12.835611 SN - 0277-786X SN - 0038-7355 SN - 0361-0748 VL - 7503 SP - 750310-1 - 750310-5 PB - VDE-Verl. CY - Berlin ; Offenbach AN - OPUS4-20109 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pu, Y. A1 - Lawrence, M. J. A1 - Celorrio, V. A1 - Wang, Q. A1 - Gu, M. A1 - Sun, Z. A1 - Agudo Jácome, Leonardo A1 - Russell, A. E. A1 - Huang, L. A1 - Rodriguez, P. T1 - Nickel confined in 2D earth-abundant oxide layers for highly efficient and durable oxygen evolution catalysts N2 - Low cost, high-efficiency catalysts towards water splitting are urgently required to fulfil the increasing demand for energy. In this work, low-loading (<20 wt%) Ni-confined in layered metal oxide anode catalysts (birnessite and lepidocrocite titanate) have been synthesized by facile ion exchange methodology and subjected to systematic electrochemical studies. It was found that Ni-intercalated on K-rich birnessite (Ni-KMO) presents an onset overpotential (ηonset) as low as 100 mV and overpotential at 10 mA cm−2 (η10) of 206 mV in pH = 14 electrolyte. By combining electrochemical methods and X-ray absorption and emission spectroscopies (XAS and XES), we demonstrate Ni sites are the active sites for OER catalysis and that the Mn3+ sites facilitate Ni intercalation during the ion-exchange process, but display no observable contribution towards OER activity. The effect of the pH and the nature of the supporting electrolyte on the electrochemical performance was also evaluated. KW - Confined catalyst KW - Low-loading KW - Layered manganese oxide KW - Oxygen evolution reaction KW - Transmission electron microscopy (TEM) PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-515027 DO - https://doi.org/10.1039/D0TA04031B SN - 2050-7496 SN - 2050-7488 VL - 8 IS - 26 SP - 13340 EP - 13350 PB - Royal Society of Chemistry CY - London AN - OPUS4-51502 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Sun, C. A1 - Tian, X. A1 - Wang, L. A1 - Liu, Y. A1 - Wirth, Cynthia A1 - Günster, Jens A1 - Li, D. A1 - Jin, Z. T1 - Effect of particle size gradation on the performance of glass-ceramic 3D printing process N2 - Particle size gradation is regarded as an effective method for overcoming the contradicting requirements in three-dimensional printing (3DP). In present work, particle size gradation was optimized to obtain both acceptable flowability of the powder material and high-strength 3D-printed glass-ceramic products. The effect of gradation on the printing process, sintering process and performance of the 3D-printed glass-ceramic products was investigated comprehensively. The glass-ceramic powders with three size ranges were mixed in certain proportions and applied to print parts. The result showed parts printed with powder mixed by 60 wt% 45–100 µm and 40 wt% 0–25 µm particles had satisfactory density of 1.60 g/cm³ and bending strength of 13.8 MPa. The flowability decreased with an increasing proportion of fine particles. Part density was determined by the powder bulk density in the powder bed as well as the shrinkage during sintering while strength of part was found to be dependent on the sintering degree. KW - Flowability KW - Glass-ceramic KW - Particle size gradation KW - Three-dimensional printing KW - Mechanical properties PY - 2017 DO - https://doi.org/10.1016/j.ceramint.2016.09.197 SN - 0272-8842 VL - 43 IS - 1 SP - 578 EP - 584 PB - Elsevier AN - OPUS4-39783 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gant, Simon A1 - Chang, Joseph A1 - Hetherington, Rory A1 - Hanna, Steven A1 - Tickle, Gemma A1 - Spicer, Tom A1 - McMasters, Sun A1 - Fox, Shannon A1 - Meris, Ron A1 - Bradley, Scott A1 - Miner, Sean A1 - King, Matthew A1 - Simpson, Steven A1 - Mazzola, Thomas A1 - McGillivray, Alison A1 - Tucker, Harvey A1 - Björnham, Oscar A1 - Carissimo, Bertrand A1 - Fabbri, Luciano A1 - Wood, Maureen A1 - Habib, Abdel Karim A1 - Harper, Mike A1 - Hart, Frank A1 - Vik, Thomas A1 - Helgeland, Anders A1 - Howard, Joel A1 - Mauri, Lorenzo A1 - Mackie, Shona A1 - Mack, Andreas A1 - Lacome, Jean-Marc A1 - Puttick, Stephen A1 - Ibrahim, Adeel A1 - Miller, Derek A1 - Dharmavaram, Seshu A1 - Shen, Amy A1 - Cunningham, Alyssa A1 - Beverly, Desiree A1 - O’Neal, Daniel M. A1 - Verdier, Laurent A1 - Burkhart, Stéphane A1 - Dixon, Chris A1 - Nilsen, Sandra A1 - Bradley, Robert A1 - Skarsvåg, Hans L. A1 - Fyhn, Eirik H. A1 - Aasen, Ailo T1 - Pressure-Liquefied Ammonia Jet Dispersion: Multi-Model Intercomparison Using Desert Tortoise and FLADIS Field Data N2 - This paper presents the findings of an international model inter-comparison exercise that was undertaken in the period 2021-2024 to assess the performance of atmospheric dispersion models for simulating releases of pressure-liquefied ammonia. The exercise used data from ammonia field trials dating from the 1980s and 1990s: the Desert Tortoise and the FLADIS trials. Concentration data from two arcs of sensors in the Desert Tortoise trials and three arcs of sensors in the FLADIS trials were used. Twenty-one independent modelling teams from North America and Europe participated in the exercise and provided in total twenty-seven sets of results from a range of different models, including empirically-based nomograms, integral, Gaussian puff, Lagrangian particle, and Computational Fluid Dynamics (CFD) models. The work is novel in presenting the results from such a large cohort of models, examining specifically the dispersion behaviour of ammonia. This is particularly relevant at the current time, given the growing international interest in using ammonia as a clean energy vector and shipping fuel. The study found that the agreement between model predictions and measurements (as determined by performance measures such as geometric mean bias and geometric variance) varied between different models. At any downwind distance, the range in predicted plume arc-max concentrations spanned a range of up to one or two orders of magnitude about the measurements. Several modelling teams used the same models and, in most cases, their predictions differed. Given appropriate inputs, most models generally predicted concentrations that agreed with the data within commonly-used model acceptance criteria. There was no single class of model that provided superior predictions to others; predictions from several empirically-based nomograms, integral, Gaussian puff, Lagrangian particle, and CFD models were all in close agreement with the data (as defined by the model acceptance criteria). The findings of the exercise are being used to help plan a programme of future ammonia experiments in the USA, called the Jack Rabbit III trials. The results are also useful for assessing the performance of models that may be applied to assess risks at ammonia facilities, and for emergency planning and response. KW - Ammonia KW - Atmospheric dispersion KW - Validation KW - Jack rabbit PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-646069 DO - https://doi.org/10.1016/j.aeaoa.2025.100389 SN - 2590-1621 VL - 28 SP - 1 EP - 76 PB - Elsevier Ltd. AN - OPUS4-64606 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Pu, Y. A1 - Celorrio, V. A1 - Stockmann, Jörg Manfred A1 - Sobol, Oded A1 - Sun, Z. A1 - Wang, W. A1 - Lawrence, M. J. A1 - Radnik, Jörg A1 - Russel, A. E. A1 - Hodoroaba, Vasile-Dan A1 - Huang, L. A1 - Rodriguez, P. T1 - Surface galvanic formation of Co-OH on Birnessite and its catalytic activity for the oxygen evolution reaction N2 - Low-cost, high-efficient catalysts for water splitting can be potentially fulfilled by developing earthabundant metal oxides. In this work, surface galvanic formation of Co-OH on K0.45MnO2 (KMO) was achieved via the redox reaction of hydrated Co2+ with crystalline Mn4+. The synthesis method takes place at ambient temperature without using any surfactant agent or organic solvent, providing a clean, green route for the design of highly efficient catalysts. The redox reaction resulted in the formation of ultrathin Co-OH nanoflakes with high electrochemical surface area. X-ray absorption spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS) analysis confirmed the changes in the oxidation state of the bulk and surface species on the Co-OH nanoflakes supported on the KMO. The effect of the anions, such as chloride, nitrate and sulfate, on the preparation of the catalyst was evaluated by electrochemical and spectrochemical means. XPS and Time of flight secondary ion mass spectrometry (ToF-SIMS) analysis demonstrated that the layer of CoOxHy deposited on the KMO and its electronic structure strongly depend on the anion of the precursor used during the synthesis of the catalyst. In particular, it was found that Cl- favors the formation of Co-OH, changing the rate-determining step of the reaction, which enhances the catalytic activity towards the OER, producing the most active OER catalyst in alkaline media. KW - Nanoparticles KW - Oxygen evolution reaction (OER) KW - Catalysis KW - ToF-SIMS KW - XPS KW - K-rich Birnessite (K0.45MnO2) PY - 2021 DO - https://doi.org/10.1016/j.jcat.2021.02.025 VL - 396 SP - 304 EP - 314 PB - Elsevier Inc. AN - OPUS4-52328 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tang, F. A1 - Li, D. A1 - Liu, X. A1 - Huang, H. A1 - Wu, C. A1 - Hilger, A. A1 - Markötter, Henning A1 - Wilde, F. A1 - Manke, I. A1 - Sun, F. A1 - Chen, L. T1 - Exploring optimal Li composite electrode anodes for lithium metal batteries through in situ X-ray computed tomography N2 - The uncontrolled Li dissolution/deposition dynamics and rapid Li pulverizations hinder the widespread deployment of Li metal batteries (LMB). Designing a Li composite electrode possessing a mechanically robust and lithiophilic three-dimensional (3D) framework represents a promising strategy to address these challenges. This study involves the preparation of three uniquely tailored Li-B-Mg composites using a combined metallurgical process of melting, casting, and rolling, along with the synergistic application of in situ X-ray computed tomography (CT) and post-mortem failure analysis to explore the most promising composite electrode candidate for LMBs. During the in-depth investigation, the optimal 70Li-B-Mg composite electrode stands out due to its robust skeleton fiber structure, uniform Li dissolution/deposition characteristics and high capacity of free-Li. Its promising prospects for enabling high-performance LMBs are showcased by the superior performance of the built Li||O2, Li||LiFePO4, Li||NCM622 and Li||NCM811 battery systems. This work offers a novel approach for exploring universally applicable and robust Li composite electrodes to realize high-performance LMBs using in situ CT analysis. KW - Li metal batteries KW - Li composite electrode KW - X-ray computed tomography KW - Li-B-Mg PY - 2024 DO - https://doi.org/10.1016/j.ensm.2024.103746 VL - 72 SP - 12 PB - Elsevier B.V. AN - OPUS4-61039 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tang, F A1 - Wu, Z A1 - Yang, C A1 - Osenberg, M A1 - Hilger, A A1 - Dong, K A1 - Markötter, Henning A1 - Manke, I A1 - Sun, F A1 - Chen, L A1 - Cui, G T1 - Synchrotron X-ray tomography for rechargeable battery research: Fundamentals, setups and applications N2 - Understanding the complicated interplay of the continuously evolving electrode materials in their inherent 3D states during the battery operating condition is of great importance for advancing rechargeable battery research. In this regard, the synchrotron X-ray tomography technique, which enables non-destructive, multi-scale, and 3D imaging of a variety of electrode components before/during/after battery operation, becomes an essential tool to deepen this understanding. The past few years have witnessed an increasingly growing interest in applying this technique in battery research. Hence, it is time to not only summarize the already obtained battery-related Knowledge by using this technique, but also to present a fundamental elucidation of this technique to boost future studies in battery research. To this end, this review firstly introduces the fundamental principles and experimental Setups of the synchrotron X-ray tomography technique. After that, a user guide to ist application in battery research and examples of its applications in Research of various types of batteries are presented. The current review ends with a discussion of the future opportunities of this technique for next-generation rechargeable batteries research. It is expected that this review can enhance the reader’s understanding of the synchrotron X-ray tomography technique and stimulate new ideas and opportunities in battery research. KW - 3D imaging KW - Batteries KW - Synchrotron X-Ray KW - Tomography PY - 2021 DO - https://doi.org/10.1002/smtd.202100557 VL - 5 IS - 9 SP - 2100557 PB - Wiley-VCH AN - OPUS4-53394 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -