Article
Electrochemistry
Hiroyuki Fujimoto, Hisao Kiuchi, Shigeharu Takagi, Keiji Shimoda, Ken-ichi Okazaki, Zempachi Ogumi, Takeshi Abe
Summary: Since the commercialization of rechargeable Li ion batteries in the early 1990s, the performance of these devices has continually improved. The present work examined the reaction mechanisms at graphite negative electrodes based on operando synchrotron X-ray diffraction analyses during charge/discharge, showing a series of superlattices formed depending on the amount of Li intercalated into the graphite.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Iurii Dovgaliuk, Irena Senkovska, Xiao Li, Vadim Dyadkin, Yaroslav Filinchuk, Dmitry Chernyshov
Summary: Using in situ powder X-ray diffraction, this study evaluated the intracrystalline diffusion scenarios of Ar, Kr, and Xe adsorption by nanoporous gamma-Mg(BH4)(2). Different noble gas molecules exhibit varying diffusion pathways within the crystal structure, influenced by their kinetic diameter and temperature. The results indicate that smaller Ar atoms diffuse equally through both intra- and interchannel apertures, while medium sized Kr molecules show contributions from two parallel transport mechanisms and larger Xe atoms primarily diffuse along 1D channels with the highest barrier.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Engineering, Mechanical
Jishnu J. Bhattacharyya, Darren C. Pagan, Sean R. Agnew
Summary: The study reveals that the evolution of stress state in polycrystals can lead to significant stress rotations and a decrease in stress triaxiality in certain grains, promoting strain softening and potential failure at an early stage.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Materials Science, Multidisciplinary
Hussein O. Badr, Kiana Montazeri, Tarek El-Melegy, Varun Natu, Michael Carey, Ramchandra Gawas, Phu Phan, Qian Qian, Christopher Y. Li, Ulf Wiedwald, Michael Farle, Erika Colin-Ulloa, Lyubov V. Titova, Marc Currie, Thierry Ouisse, Maxime Barbier, Andrei Rogalev, Fabrice Wilhelm, Marcus Hans, Jochen M. Schneider, Christopher Tandoc, Young-Jie Hu, Joshua Snyder, Michel W. Barsoum
Summary: Researchers have successfully synthesized high-quality two-dimensional flakes using a new method that is simple and cost-effective. By converting water-insoluble Mn-bearing precursors into birnesite-based materials, they have achieved remarkable crystallinity for the synthesized flakes.
Article
Materials Science, Multidisciplinary
Djalma Lucas de Sousa Maia, Diego Felix Dias, Paula Aparecida Lima Lopes, Tuany Nascimento dos Santos Trindade, Rodrigo Szostak, Luciana Almeida Silva, Marcio Medeiros Soares
Summary: In this study, synchrotron X-ray diffraction was used to monitor the calcination of hydrothermal precursors in situ, resulting in the synthesis of both orthorhombic and triclinic phases of BiTaO4. By varying the time and temperature of hydrothermal treatment, different precursor phases were obtained. The results showed that α-BiTaO4 and β-BiTaO4 phases were achieved when the precursors were treated at 200 degrees Celsius.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Dizi Yang, Dongmei Zhang, Haihua Wu, Ting Xiao, Shibing Ni
Summary: LiVO3-N-2, prepared by hydrothermal method and nitrogen annealing, is an excellent anode material with high capacity and long cycling life. The outstanding electrochemical performances can be attributed to the gradually increasing pseudocapacitive contribution storage and self-adaptive reaction kinetics during cycling.
Article
Biochemistry & Molecular Biology
Xi Zhang, Xudong Zheng, Tongtong Xu, Yuzhe Zhang, Guomeng Li, Zhongyu Li
Summary: With the development of batteries, ceramics, glass and other industries, the demand for lithium has increased rapidly. In this paper, a lithium-ion sieve was prepared using bacterial cellulose as a biological template. The sieve exhibited excellent adsorption and separation performance for lithium ions, with a maximum adsorption capacity of 35.45 mg g(-1) at pH 11.0. The lithium-ion sieve can selectively adsorb Li+, making it a promising material for various applications.
Article
Nanoscience & Nanotechnology
Michael Musi, Benjamin Galy, Jean-Philippe Monchoux, Alain Couret, Helmut Clemens, Svea Mayer
Summary: Electromagnetic-assisted sintering offers time-efficient densification for intermetallic gamma-TiAl based powders, with controlled microstructure and mechanical properties through imposed temperature profiles. This study presents insights into phase evolution during the process using high-energy X-ray diffraction, highlighting the transferability of data to spark plasma sintering technology. The experiment provides time-resolved observations of non-equilibrium and equilibrium phase transformations, showcasing the potential for electromagnetic-assisted sintering in powder consolidation processes.
SCRIPTA MATERIALIA
(2022)
Article
Electrochemistry
Albina Glibo, Nicolas Eshraghi, Andreas Mautner, Marcus Jahn, Hans Flandorfer, Damian M. Cupid
Summary: SnS2 synthesized via precipitation reaction method outperforms that synthesized via hydrothermal method in electrochemical performance due to the formation of thicker Li2S layers which limits the expansion of Sn particles.
ELECTROCHIMICA ACTA
(2022)
Article
Chemistry, Inorganic & Nuclear
Dong Woo Lee, Hye Ran Noh, Tae-Hyeong Kim, Jeongmook Lee, Jong-Yun Kim, Kyung-Tae Ko, Sang Ho Lim
Summary: Novel mixed-valent titanium tellurium oxides were synthesized and their crystal structures were confirmed using single-crystal X-ray diffraction. Detailed characterizations of the materials, including Infrared, UV-visible diffuse reflectance, were performed.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Physical
Mohja Amou, Hasna Aziam, Badre Larhrib, Noha Sabi, Herve Martinez, Hicham Ben Youcef, Ismael Saadoune
Summary: A NaSICon-type phosphate Fe1.5V2(PO4)(3)/C (FVP/C) was synthesized and investigated as a negative electrode material for lithium-ion batteries. It exhibited good electrochemical performance with high reversible capacities and cycle stability.
JOURNAL OF POWER SOURCES
(2022)
Article
Chemistry, Multidisciplinary
Chong Xie, Na Xu, Zhenyu Wang, Yixuan Lv, Ruixian Duan, Guiqiang Cao, Wei Xiao, Jian Qin, Jian-Wen Shi, Jiujun Zhang, Xifei Li
Summary: Designing heterostructured hosts is crucial for enhancing the performance of lithium-sulfur batteries. In this study, ultrafine anatase and rutile TiO2 nanoparticle-modified macroporous carbon microspheres were synthesized. The TiO2/C heterointerfaces constructed by anatase TiO2 demonstrated a higher catalytic efficiency compared to rutile TiO2, leading to a high specific capacity and low capacity decay rate for the S@AT@MC electrodes.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Geochemistry & Geophysics
Alok Chaudhari, Nathan A. S. Webster, Fang Xia, Andrew Frierdich, Rahul Ram, Barbara Etschmann, Weihua Liu, Jeremy Wykes, Helen E. A. Brand, Joel Brugger
Summary: The fluid-driven transformation of chalcopyrite into Cu-rich sulfides is a complex mineral replacement reaction controlled by evolving mineral make-up, texture/porosity, and solution chemistry. In-situ and ex-situ experiments showed rapid reduction of Cu2+ to Cu+ during chalcopyrite replacement, with covellite forming first followed by digenite-high. The activation energies for the two kinetic stages were calculated, highlighting the intricate feedback between aqueous redox, mineral nucleation, and ion transport properties during replacement reactions.
Article
Materials Science, Ceramics
Yizhe Li, Peter Cowin, Bing Wang, Annette Kleppe, Tim P. Comyn, David A. Hall
Summary: In-situ synchrotron X-ray diffraction was used to study K0.5Bi0.5TiO3-BiFeO3-PbTiO3 ceramics with a Curie temperature around 450 degrees C. The study revealed a self-adapting mechanism in tuning intergranular stress through partial phase switching, which enhanced domain switching behavior in both tetragonal and rhombohedral phases. This mechanism could be exploited in other perovskite systems for high performance high temperature piezoelectric ceramics.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2021)
Article
Engineering, Chemical
Xiao Xue, Chengmin Xie, Guozhi Qian, Min Qiu, Rongkun Jiang, Mohsin Pasha, Minjing Shang, Yuanhai Su
Summary: A kinetic model for the demethylation reaction of DTG-7 was established based on experimental data and density functional theory calculations. The study achieved a high DTG yield by screening parameters and demonstrated the importance of precise control over temperature and residence time for improving selectivity and yield.
CHEMICAL ENGINEERING SCIENCE
(2024)
Article
Nanoscience & Nanotechnology
Harshita Bhatia, Cristina Martin, Masoumeh Keshavarz, Iurii Dovgaliuk, Nadine J. Schrenker, Martin Ottesen, Weiming Qiu, Eduard Fron, Martin Bremholm, Joris Van de Vondel, Sara Bals, Maarten B. J. Roeffaers, Johan Hofkens, Elke Debroye
Summary: Lead halide perovskites are promising materials, but their applicability is limited by their structural instability toward moisture. A recent study showed that the deliberate addition of water to the precursor solution improves their properties, however, near-unity quantum yield is still not achieved. In this research, we directly added a small amount of water to post-treated perovskites and found that it significantly enhanced their stability and achieved a 95% photoluminescence quantum yield in a thin film. We also uncovered the mechanism of how moisture assists in the formation of an additional component and the role of moisture in localized etching, leading to improved performance.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Magnus Klove, Sanna Sommer, Bo B. Iversen, Bjork Hammer, Wilke Dononelli
Summary: A machine learning model incorporating density functional theory calculations and comparison of PDFs can be used to determine the crystal structure of unknown compounds, allowing for the identification of metastable configurations and stacking disorders.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jonas Ruby Sandemann, Thomas Bjorn Egede Gronbech, Kristoffer Andreas Holm Stockler, Feng Ye, Bryan C. Chakoumakos, Bo Brummerstedt Iversen
Summary: ZnFe2O4 exhibits spin-glass transition and has dominant ferromagnetic and antiferromagnetic correlations. The 3D-m Delta PDF method is used to visualize the local magnetic ordering preferences.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Nils Lau Nyborg Broge, Andreas Dueholm Bertelsen, Frederik Sondergaard-Pedersen, Bo Brummerstedt Iversen
Summary: High-entropy alloys (HEAs) are a promising class of materials with extraordinary properties and customization potential through stoichiometry changes. This study presents a solvothermal method for synthesizing eight-component Pt-Ir-Pd-Rh-Ru-Cu-Ni-Co nano-HEA nanoparticles, which can be produced in large quantities. The method relies on simple autoclaves and in situ X-ray scattering experiments suggest auto-catalyzed growth of the particles, extending understanding of HEA nanomaterials.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jette K. Mathiesen, Jonathan Quinson, Sonja Blaseio, Emil T. S. Kjaer, Alexandra Dworzak, Susan R. Cooper, Jack K. Pedersen, Baiyu Wang, Francesco Bizzotto, Johanna Schroeder, Tiffany L. Kinnibrugh, Soren B. Simonsen, Luise Theil Kuhn, Jacob J. K. Kirkensgaard, Jan Rossmeisl, Mehtap Oezaslan, Matthias Arenz, Kirsten M. o. Jensen
Summary: In this study, a surfactant-free synthesis method was used to prepare colloidal iridium nanoparticles. The formation routes and structures of the nanoparticles were investigated using in situ X-ray total scattering experiments. It was found that the precursor salt used greatly influenced the formation process and resulting structure of the nanoparticles. This study provides valuable insights into the formation and growth of iridium nanoparticles.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Peter Skjott Thorup, Rasmus Stubkjaer Christensen, Martin Roelsgaard, Bo Brummerstedt Iversen
Summary: The segmented beta-Zn4Sb3 pellets with ion-blocking steel interfaces exhibit improved stability under thermoelectric operating conditions, as shown by quantitative phase analysis and microstructure analysis.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Adrian Ruckhofer, Giorgio Benedek, Martin Bremholm, Wolfgang E. E. Ernst, Anton Tamtoegl
Summary: Experimental evidence for the existence of a charge-density wave (CDW) at the surface of a topological insulator is presented. The CDW is found to have the same period as a spin-density wave, indicating the presence of a strong electron-phonon interaction.
Article
Chemistry, Multidisciplinary
Rohan Pokratath, Laurent Lermusiaux, Stefano Checchia, Jikson Pulparayil Mathew, Susan Rudd Cooper, Jette Katja Mathiesen, Guillaume Landaburu, Soham Banerjee, Songsheng Tao, Nico Reichholf, Simon J. L. Billinge, Benjamin Abecassis, Kirsten M. O. Jensen, Jonathan De Roo
Summary: In this study, the nucleation and growth of zirconia nanocrystals from zirconium chloride and zirconium isopropoxide were investigated using various analysis methods. It was found that amorphous particles nucleate into nanocrystals through a second order process, and they are also the source of nanocrystal growth. By using different zirconium precursors, the precursor decomposition rate and nanocrystal size can be controlled. These findings are expected to aid in the further development of colloidal syntheses.
Article
Chemistry, Physical
Jonathan Quinson, Olivia Aalling-Frederiksen, Waynah L. Dacayan, Joachim D. Bjerregaard, Kim D. Jensen, Mads R. V. Jorgensen, Innokenty Kantor, Daniel R. Sorensen, Luise Theil Kuhn, Matthew S. Johnson, Maria Escudero-Escribano, Soren B. Simonsen, Kirsten M. O. Jensen
Summary: This article introduces a surfactant-free synthesis method for gold nanoparticles, which can achieve stable and size-controlled colloidal gold nanoparticles for months by reducing HAuCl4 with low-viscosity mono-alcohols and water at room temperature in alkaline solutions, without the need for other additives. Pd and bimetallic AuxPdy NPs, nanocomposites, and multimetallic samples can also be obtained and act as active (electro)catalysts. This simple synthesis method has multiple advantages over the state-of-the-art syntheses in fundamental and applied research.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Aline Bornet, Rebecca Pittkowski, Tobias M. Nielsen, Etienne Berner, Annabelle Maletzko, Johanna Schroder, Jonathan Quinson, Julia Melke, Kirsten M. O. Jensen, Matthias Arenz
Summary: State-of-the-art industrial electrocatalysts for the oxygen evolution reaction (OER) under acidic conditions are Ir-based. In this study, ultrasmall Ir and Ir0.4Ru0.6 nanoparticles were immobilized on two different supports to maximize their dispersion. Surprisingly, the catalysts immobilized on commercial antimony-doped tin oxide (ATO) performed worse than their carbon-immobilized counterparts, suggesting that the ATO support deteriorates particularly fast at elevated temperatures.
Article
Chemistry, Multidisciplinary
Nikolaj Roth, Bo Brummerstedt Iversen
Summary: The superionic conductor Cu2-xSe has been studied and the large vibrations with extreme anharmonicity of Cu ions within a tetrahedron-shaped volume in the structure have been observed. The analysis of electron density suggests infrequent jumps between sites, supporting recent quasi-elastic neutron scattering data and challenging the phonon-liquid picture. The low thermal conductivity is likely not caused by the diffusion of Cu ions.
Article
Chemistry, Multidisciplinary
Martin Roelsgaard, Magnus Klove, Rasmus Christensen, Andreas D. Bertelsen, Nils L. N. Broge, Innokenty Kantor, Daniel Risskov Sorensen, Ann-Christin Dippel, Soham Banerjee, Martin V. Zimmermann, Philipp Glaevecke, Olof Gutowski, Mads Ry Vogel Jorgensen, Bo Brummerstedt Iversen
Summary: Understanding nucleation and growth mechanisms in hydro- and solvothermal conditions is crucial for tailoring functional nanomaterials. High-energy synchrotron radiation enables real-time characterization of nanocrystals using powder X-ray diffraction and X-ray total scattering. Recent developments in in situ setups at PETRA III and MAX IV beamlines allow for studying nucleation and growth phenomena in solvothermal synthesis, providing data for Rietveld refinement and pair distribution function refinement within 4 ms.
JOURNAL OF APPLIED CRYSTALLOGRAPHY
(2023)
Article
Chemistry, Physical
Andrea Kirsch, Espen Drath Bojesen, Niels Lefeld, Rasmus Larsen, Jette Katja Mathiesen, Susanne Linn Skjaervo, Rebecca Katharina Pittkowski, Denis Sheptyakov, Kirsten M. O. Jensen
Summary: High-entropy materials (HEMs) are a class of solid solutions containing at least five different elements, which has promising potential for the development of functional materials. Researchers synthesized new HEMs in a mullite-type structure and showed that they are mixed solid solutions. Using X-ray techniques, they found that the HEMs form through a metastable amorphous phase without the formation of any crystalline intermediates.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Nicolas P. L. Magnard, Andrea Kirsch, Mads R. V. Jorgensen, Innokenty Kantor, Daniel R. Sorensen, Simo Huotari, Svemir Rudic, Heloisa N. Bordallo, Kirsten M. O. Jensen
Summary: Manganesedioxide is a promising material for energy storage and conversion due to its rich electrochemistry and wide polymorphism. This study investigates the influence of hydrothermal synthesis parameters on the amount and type of H-related defects in γ-MnO2 nanoparticles. The results show that synthesis temperature and time independently affect the two types of defects, and the defect density varies from particle core to surface.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Emil T. S. Kjaer, Andy S. Anker, Marcus N. Weng, Simon J. L. Billinge, Raghavendra Selvan, Kirsten M. O. Jensen
Summary: In this study, a deep learning algorithm called DeepStruc is introduced for solving the structure of monometallic nanoparticles directly from Pair Distribution Function (PDF) obtained from total scattering data. DeepStruc is able to successfully determine the structures of various monometallic nanoparticles, including those that are not present in the training distribution. Moreover, DeepStruc can also solve the structures of stacking faulted nanoparticles in a system of hcp, fcc, and stacking faulted nanoparticles.
