Article
Chemistry, Physical
Ayuko Kitajou, Masahiro Hokazono, Noboru Taguchi, Shingo Tanaka, Shigeto Okada
Summary: Cost performance is more important than energy density for large storage batteries. Iron-based conversion-type cathode active materials, especially with iron fluoride, show promise due to their relatively high discharge voltage. Optimization of the composition and changes in salts and solvents have been shown to improve the cyclability of the materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Biochemistry & Molecular Biology
Galina N. Gubanova, Valentina A. Petrova, Svetlana V. Kononova, Elena N. Popova, Valentina E. Smirnova, Alexander N. Bugrov, Vera V. Klechkovskaya, Yury A. Skorik
Summary: This study investigated the thermal and structural properties of multilayer composites based on chitosan and different polyanions. The results showed that the type of polyanion used influenced the thermal degradation and crystallization behavior of the composite materials. Strong acid salts as counterions to chitosan led to strong interactions between layers, while weak polyacid salts resulted in weaker PEC formation.
Article
Chemistry, Inorganic & Nuclear
Kengo Oka, Tom Ichibha, Daichi Kato, Yasuto Noda, Yusuke Tominaga, Kosei Yamada, Mitsunobu Iwasaki, Naoki Noma, Kenta Hongo, Ryo Maezono, Fernando A. Reboredo
Summary: A combination of F-19 magic angle spinning (MAS) nuclear magnetic resonance (NMR) and density functional theory (DFT) was used to study the ordering of F atoms in Pb2Ti4O9F2. This study found that F atoms predominantly occupy two of the six available inequivalent sites in a ratio of 73 : 27. DFT-based calculations explained the preference of F occupation on these sites and quantitatively reproduced the experimental occupation ratio, independent of the choice of functional.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Maurice Conrad, Thomas Schleid
Summary: Colorless transparent single crystals of new mixed-anionic barium meta-perrhenates were obtained either from aqueous solution or by solid-state synthesis. The compounds crystallize isotypically to orthorhombic LaCl[WO4] with anionic Ba2+ coordination consisting of four halide anions and seven oxygen atoms from five [ReO4](-) tetrahedra. Fast solid-state reactions at 800 degrees C lead to phase pure bulk samples of BaCl[ReO4], which is stable up to its melting point at 753 degrees C.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Fan Huimin, Wang Bingwu, Wang Zheming, Gao Song
Summary: A new type of Cu-formate hydrate with unique water content and layered structure is described. The structure undergoes reorganization upon dehydration. Cu(HCOO)(2)center dot 1/3H(2)O exhibits antiferromagnetism with a high Néel temperature.
CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
(2022)
Article
Biochemistry & Molecular Biology
Selsabil Rokia Laraba, Najeeb Ullah, Amirouche Bouamer, Asmat Ullah, Tariq Aziz, Wei Luo, Wahiba Djerir, Qurat ul Ain Zahra, Amine Rezzoug, Jie Wei, Yulin Li
Summary: This work developed nanocomposite films based on poly(lactic acid) (PLA and PLLA) polymers filled with graphene oxide (GO), and investigated the impact of treating GO with an anionic surfactant on the properties of the resulting nanocomposites. Physicochemical analyses were performed to characterize the morphological, optical, structural, thermal, and wettability properties of the obtained materials. The results demonstrated that treated GO exhibited significantly improved crystallinity, thermal stability, and wettability compared to untreated GO.
Article
Engineering, Environmental
Feng Xiao, Pavankumar Challa Sasi, Ali Alinezhad, Svetlana A. Golovko, Mikhail Y. Golovko, Anthony Spoto
Summary: This study investigated the thermal decomposition mechanisms of various polyfluoroalkyl substances, revealing the formation of perfluoroalkyl compounds and different decomposition pathways. It also demonstrated the generation of anionic fluoroalkyl substances from AFFF samples through low-temperature thermal treatments.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Energy & Fuels
Guobing Zhou, Yuwei Han
Summary: The discharging performances of supercooled Sodium acetate trihydrate (SAT) and Sodium thiosulfate pentahydrate (STP) were compared, showing that STP has less latent heat loss during triggering crystallization but lower discharging rate. Factors such as environmental temperature, working fluid temperature, unit area-volume ratio, and PCM thermal conductivity affect the discharging performance.
JOURNAL OF ENERGY STORAGE
(2021)
Article
Chemistry, Physical
Weifeng Huang, Yingcai Zhu, Yong Liu, Shi Tao, Changchun Yang, Qianshun Diao, Zhen Hong, Haijiao Han, Lijuan Liu, Wei Xu
Summary: Thermoelectric materials, such as BiAgSe2 and BiAgSeTe, show promise for energy harvesting due to their low thermal conductivity, although they exhibit local structural defects and disorder-induced changes in electronic band structure leading to distinct transport properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Yayun Zheng, Jinkwang Hwang, Kazuhiko Matsumoto, Rika Hagiwara
Summary: This study examines trirutile-derived FeF3 as the positive electrode of sodium-ion batteries for the first time, shedding light on the structural evolutions occurring during sodiation-desodiation. The results reveal different phase transitions and reactions during the insertion and extraction of sodium at different voltage ranges.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Su Hyeong Kim, Ji-Hyeok Choi, So Hyun Park, Tae Young Ahn, Hae-Won Cheong, Young Soo Yoon
Summary: Research has found that adding acetylene black and multi-walled carbon nanotubes to FeF3 can improve its electrical conductivity while maintaining mechanical strength. By optimizing the ratio, it was determined that adding both acetylene black and MWCNTs to FeF3 resulted in the most suitable composition, with a discharge capacity of approximately 74% of the theoretical capacity of FeF3.
Article
Chemistry, Multidisciplinary
Zhongyong Wang, Alexander D. Christodoulides, Lingyun Dai, Yang Zhou, Rui Dai, Yifei Xu, Qiong Nian, Junlan Wang, Jonathan A. Malen, Robert Y. Wang
Summary: Colloidal nanocrystal assemblies show promise for various applications, but using them in actual devices can be challenging. This study finds that colloidal PbS nanocrystal superlattices with long-range order have higher thermal conductivities and Young's moduli compared to comparatively disordered nanocrystal films. The improved properties are attributed to enhanced ligand-ligand interactions in the superlattices.
Article
Chemistry, Multidisciplinary
Riddhimoy Pathak, Lin Xie, Subarna Das, Tanmoy Ghosh, Animesh Bhui, Kapildeb Dolui, Dirtha Sanyal, Jiaqing He, Kanishka Biswas
Summary: In this study, high thermoelectric performance with a zT value of 2.3 was achieved in Ag vacant Ag1-xSbTe2 by optimizing the atomic disorder rooted in the thermodynamic phase diagram. The formation of AgSbTe2 and the introduction of Ag vacancies reduced the disorder in the semiconductor crystal, leading to increased electrical conductivity and power factor, as well as reduced lattice thermal conductivity due to the formation of nanoscale superstructures.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Eugenia Pechkova, Claudio Nicolini, Stefano Fiordoro, Christian Riekel
Summary: Researchers have successfully assembled phycocyanin molecules into mesoscale multilayer nanofilms using the Langmuir-Blodgett technique, resulting in a layered nanofibrillar lattice with rotational disorder after annealing at 150 degrees C. However, structural transformation was found to be non-homogeneous, limited to patches of up to about 10 μm in diameter.
Article
Chemistry, Inorganic & Nuclear
Hong Wang, Yuebo Zhou, Chenggang Mo, Lina Zhang, Junjun Cui
Summary: The fluorination of alpha-Fe2O3 by NH4HF2 was analyzed in this study using various techniques. The results showed that the mass ratio of NH4HF2 to Fe2O3 did not affect the fluorination process. Fluorination started at room temperature, peaked at 175.6 degrees C, and completed at 200 degrees C with the formation of (NH4)3FeF6.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Jiaqi Wei, Lixiang Zhong, Huarong Xia, Zhisheng Lv, Caozheng Diao, Wei Zhang, Xing Li, Yonghua Du, Shibo Xi, Mathieu Salanne, Xiaodong Chen, Shuzhou Li
Summary: Ion adsorption inside electrified carbon micropores is crucial for supercapacitor operation, with transition-metal cations forming oligomer species when confined in negatively charged micropores. These oligomers exhibit sluggish dissociation kinetics, leading to capacitance fading, but can be dissolved by applying a positive potential. An intermittent reverse cycling strategy is proposed to periodically evacuate micropores and revivify capacitance.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Olivier Mentre, Miguel A. Juarez-Rosete, Marie Colmont, Clemens Ritter, Francois Fauth, Mathieu Duttine, Marielle Huve, Christine Terryn, Victor Duffort, Angel M. Arevalo-Lopez
Summary: The study focuses on the investigation of Aurivillius-layered compounds (Bi2O2)(MF4) (M = Fe and Ni). The crystallographic properties of these compounds were analyzed using several diffraction techniques. The analysis revealed that the compounds have an orthorhombic, polar structure with versatile modulations. The compounds also exhibit antiferromagnetic properties and a weak ferromagnetic component. Additionally, the study discovered multiferroism with magnetoelectric couplings in (Bi2-xO2)(FeF4) compounds.
CHEMISTRY OF MATERIALS
(2022)
Article
Electrochemistry
Anna Windmueller, Tatiana Renzi, Hans Kungl, Svitlana Taranenko, Emmanuelle Suard, Francois Fauth, Mathieu Duttine, Chih-Long Tsai, Ruoheng Sun, Yasin Emre Durmus, Hermann Tempel, Peter Jakes, Christian Masquelier, Ruediger-A. Eichel, Laurence Croguennec, Helmut Ehrenberg
Summary: Positive electrodes with high energy densities for Lithium-ion batteries often rely on toxic and costly transition metals. This study synthesized iron-based spinel materials and investigated their properties using various experimental methods. Unexpected results were observed and the relationship between material performance and electrolyte was also revealed.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Sheng Bi, Mathieu Salanne
Summary: This study demonstrates that controlling the electrochemical potential of atoms allows for accurate simulations of 1T-MoS2 electrode under an applied voltage. The results are consistent with experimental volumetric capacitances and reveal that co-ion desorption is the primary charging mechanism due to the large electronegativity of S.
Article
Chemistry, Physical
Alessandro Coretti, Camille Bacon, Roxanne Berthin, Alessandra Serva, Laura Scalfi, Iurii Chubak, Kateryna Goloviznina, Matthieu Haefele, Abel Marin-Lafleche, Benjamin Rotenberg, Sara Bonella, Mathieu Salanne
Summary: Electrochemistry plays a central role in various fields such as biology and energy science, and research involves experimental and theoretical techniques. Modeling and simulation methods like density functional theory and molecular dynamics are essential for understanding the structural and dynamic properties of systems. The polarization effects at the electrode/electrolyte interface are particularly important but difficult to accurately simulate. This study demonstrates how the Ewald summation method incorporates these electrostatic interactions, focusing on the formal setup for calculations with periodic boundary conditions in two dimensions, which differ from the more common three-dimensional case. The implementation is validated on simple systems and a well-known graphite electrode/room-temperature ionic liquid interface, and the capabilities of the software MetalWalls are showcased by studying the adsorption of a complex functionalized electrolyte on a graphite electrode.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Kateryna Goloviznina, Mathieu Salanne
Summary: Redox-active organic species, such as TEMPO, are important in catalysis, energy storage, and biotechnology. Ionic liquids (ILs) show promise as solvents for TEMPO-based systems due to their conductive, stable, and low flammability properties. This research investigates the local structure of ILs around TEMPO and TEMPO+ and analyzes the thermodynamics and kinetics of oxidation. The study provides insights into the impact of IL ion nature on the behavior of radical/cation redox pairs.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Roxanne Berthin, Alessandra Serva, Olivier Fontaine, Mathieu Salanne
Summary: Ionic liquids with biredox groups of anthraquinone and TEMPO were studied using polarizable molecular dynamics. It was found that TEMPO nitroxyl functions tend to aggregate, while the anthraquinone groups favor stacked arrangements and eventually percolate through the entire liquid. This study sheds light on the mechanisms at play in biredox ionic liquid-based supercapacitors.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Alexis Grimaud, Florian Dorchies, Alessandra Serva, Dorian Crevel, Jeremy De Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne
Summary: The electrocatalytic epoxidation of alkenes using water as the sole oxygen source is a promising route toward sustainable synthesis of epoxides. In this study, the electrocatalytic epoxidation of cyclooctene at the surface of gold in hybrid organic/aqueous mixtures using acetonitrile solvent was investigated. The research demonstrated that a sacrificial mechanism is responsible for the epoxidation reaction, and the hydrophilicity of the electrode/electrolyte interface can be tuned to affect the reaction selectivity.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Editorial Material
Chemistry, Multidisciplinary
Mathieu Salanne, Jillian M. Buriak, Xiaodong Chen, William Chueh, Mark C. Hersam, Raymond E. Schaak
Editorial Material
Chemistry, Multidisciplinary
Jillian M. Buriak, Deji Akinwande, Natalie Artzi, C. Jeffrey Brinker, Cynthia Burrows, Warren C. W. Chan, Chunying Chen, Xiaodong Chen, Manish Chhowalla, Lifeng Chi, William Chueh, Cathleen M. Crudden, Dino Di Carlo, Sharon C. Glotzer, Mark C. Hersam, Dean Ho, Tony Y. Hu, Jiaxing Huang, Ali Javey, Prashant V. Kamat, Il-Doo Kim, Nicholas A. Kotov, T. Randall Lee, Young Hee Lee, Yan Li, Luis M. Liz-Marzan, Paul Mulvaney, Prineha Narang, Peter Nordlander, Rahmi Oklu, Wolfgang J. Parak, Andrey L. Rogach, Mathieu Salanne, Paolo Samori, Raymond E. Schaak, Kirk S. Schanze, Tsuyoshi Sekitani, Sara Skrabalak, Ajay K. Sood, Ilja K. Voets, Shu Wang, Shutao Wang, Andrew T. S. Wee, Jinhua Ye
Article
Chemistry, Physical
Ezzoubair Bendadesse, Charlotte Gervillie-Mouravieff, Cedric Leau, Kateryna Goloviznina, Francois Rabuel, Mathieu Salanne, Jean-Marie Tarascon, Ozlem Sel
Summary: Reliable operation of Na-ion batteries requires understanding the interfacial processes that govern intercalation kinetics. This study investigates the electrode/electrolyte interface of Na-insertion compounds using electrochemical quartz crystal microbalance and operando infrared fiber evanescent wave spectroscopy combined with molecular dynamics simulations. The results show differences in migration kinetics of solvent molecules between different interfaces, with an unusual mass uptake/depletion signal observed only at the Na3V2(PO4)(3) interfaces, indicating a dissimilarity in sodium ion diffusion. This fundamental study provides valuable insights into the interface structuring of insertion compounds depending on their sodium ion mobility.
ADVANCED ENERGY MATERIALS
(2023)
Article
Electrochemistry
Camille Bacon, Alessandra Serva, Celine Merlet, Patrice Simon, Mathieu Salanne
Summary: The performance of supercapacitors is influenced by the structure and dynamics of ions at the solid/liquid interface, which are determined by the electrolyte-electrolyte and electrolyte-electrode interactions. This study investigates the impact of the strength of electrode-electrolyte van der Waals interactions on the interfacial properties of an ionic liquid and a graphite electrode using constant potential classical molecular dynamics. The results show that stronger van der Waals interactions lead to a decrease in ion exchange and lower capacitance of the devices, highlighting the importance of accurate parameterization of force fields for electrode materials in future studies.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Physical
Xiliang Lian, Mathieu Salanne
Summary: The diffusion mechanism of fluoride ions in BaSnF4 is difficult to study due to computational cost. In this work, a machine learning potential for BaSnF4 was trained and compared with a simpler ionic system (NaF). The results show that the machine learning potential offers higher versatility for BaSnF4, providing insights for atomistic simulations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Editorial Material
Chemistry, Physical
Jahan M. Dawlaty, Susan Perkin, Mathieu Salanne, Adam P. Willard
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Margaux Penicaud, Edoardo Martinez, Giulia Serrano, Brunetto Cortigiani, Lorenzo Squillantini, Juan H. Gonzalez-Estefan, Emilio Velez-Fort, Mathieu Duttine, Mathieu Gonidec, Patrick Rosa, Matteo Mannini, Lorenzo Poggini
Summary: A new spin-crossover complex based on a heteroscorpionate ligand was synthesized and characterized. Thin films were grown on HOPG and Au(111) surfaces, and their properties were studied using X-ray absorption and X-ray photoemission spectroscopy. The results showed that the thermally induced spin-crossover is preserved at a sub-monolayer coverage on HOPG, while it is lost on Au(111) surface.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
