Article
Chemistry, Multidisciplinary
Pan Zhou, Wenhui Hou, Yingchun Xia, Yu Ou, Hang-Yu Zhou, Weili Zhang, Yang Lu, Xuan Song, Fengxiang Liu, Qingbin Cao, Hao Liu, Shuaishuai Yan, Kai Liu
Summary: In this study, a combination of solvents with a moderate donor number (DN) and LiNO3 as the sole salt was proposed, which achieved high reversibility of Li deposition/ stripping with a Coulombic efficiency as high as 99.6%.
Article
Multidisciplinary Sciences
Guorui Cai, John Holoubek, Mingqian Li, Hongpeng Gao, Yijie Yin, Sicen Yu, Haodong Liu, Tod A. Pascal, Ping Liu, Zheng Chen
Summary: This study demonstrates an electrolyte system using monodentate dibutyl ether as the solvent, which achieves the characteristics of avoiding dendrite growth and achieving high Coulombic efficiency at various temperatures. This research provides solvent-based design criteria for Li-sulfur pouch cells in a wide temperature range.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Physical
Marion Maffre, Xuanze Wang, Jie Deng, Siraprapha Deebansok, Yachao Zhu, Frederic Favier, Daniel Belanger, Olivier Fontaine
Summary: Superconcentrated aqueous electrolytes, known as water-in-salt electrolytes, have gained attention for their potential application in aqueous rechargeable batteries. The high salt concentration results in an increased electrochemical stability window, causing shifts in the reaction potentials of hydrogen evolution and oxygen evolution reactions. The decrease in free water molecule concentration plays a role in affecting the permittivity of the solution and the overpotentials of OER and HER.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Honghong Liang, Zheng Ma, Yuqi Wang, Fei Zhao, Zhen Cao, Luigi Cavallo, Qian Li, Jun Ming
Summary: This study achieves reversible lithium-ion (de)intercalation in a propylene carbonate (PC)-based electrolyte containing a fluoroether by tuning the solvent-solvent interaction, providing an opportunity to enhance the compatibility of PC-based electrolytes with graphite anodes.
Article
Chemistry, Physical
Xiaowei Xie, Noel J. Leon, David W. Small, Evan Walter Clark Spotte-Smith, Chen Liao, Kristin A. Persson
Summary: This study provides a computational rationale for improving the performance of weakly coordinating electrolytes in multivalent-ion battery applications. Through the examination of a series of salts, the researchers identified promising ligands for constructing salt anions. It was also found that steric and electronic factors play important roles in the decomposition kinetics of the electrolytes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Tianhong Zhou, Yan Zhao, Mario El Kazzi, Jang Wook Choi, Ali Coskun
Summary: This study reports the synthesis of a new high-voltage fluorinated ether solvent through integrated ring-chain molecular design, demonstrating its high-voltage stability and good ionic conductivity. It enables uniform Li-solvation even at low-salt concentration, resulting in outstanding cycling stability in the Li|NCM811 full cell.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Wenqin Ling, Zhengguang Zou, Shuchao Zhang, Xiaoxiao Peng, Shiying Luo, Xin Tang, Jing Geng
Summary: Heteroatom doping is a common modification method for lithium-ion battery electrodes, and it can improve the electrochemical performance of materials. In this study, CO2-modified VO2(B) nanorods were synthesized, resulting in a CO2-VO2 electrode with high rate capacity and capacity retention. The role of CO2 small molecules as a pillar in the interlayer of VO2(B) and the weak electrostatic attraction between OCO2 and Li+ contribute to the stability and diffusion of lithium ions.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Engineering, Chemical
Qing Sun, Hang Chen, Jianguo Yu
Summary: The polar diluent plays a significant role in the TBP-diluent-FeCl3 system for lithium recovery from salt lake brine. A DFT model considering a complicated solvent model was developed to understand the molecular-level role of diluent in the lithium extraction process. The results show that the atomic charge of the electronegative atom in the diluent is one of the key factors influencing solvation ability.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Multidisciplinary Sciences
Jijian Xu, Jiaxun Zhang, Travis P. Pollard, Qingdong Li, Sha Tan, Singyuk Hou, Hongli Wan, Fu Chen, Huixin He, Enyuan Hu, Kang Xu, Xiao-Qing Yang, Oleg Borodin, Chunsheng Wang
Summary: This study introduces an electrolyte design strategy based on soft solvents, which can meet various requirements of the widely used LiNi0.8Mn0.1Co0.1O2 (NMC811)||graphite lithium-ion batteries, such as high voltage, fast charging, wide temperature range for charging/discharging, and non-flammability. This design principle can also prevent lithium plating at low temperatures.
Article
Chemistry, Multidisciplinary
Junru Wu, Ziyao Gao, Yao Tian, Yun Zhao, Yilong Lin, Kang Wang, Hexin Guo, Yanfang Pan, Xianshu Wang, Feiyu Kang, Naser Tavajohi, Xiulin Fan, Baohua Li
Summary: Electrolyte optimization through solvent molecule design is an effective method for stabilizing lithium metal batteries. In this study, a novel electrolyte design strategy based on chelation of lithium ions and solvent molecules is reported. The concept is proven by demonstrating the formation of an anion-aggregated solvation shell, which enhances interfacial stability and de-solvation kinetics. The developed electrolyte exhibits ultra-stable cycling performance and improved electrochemical properties, making it a promising solution for high-performance lithium metal batteries.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Junru Wu, Ziyao Gao, Yao Tian, Yun Zhao, Yilong Lin, Kang Wang, Hexin Guo, Yanfang Pan, Xianshu Wang, Feiyu Kang, Naser Tavajohi, Xiulin Fan, Baohua Li
Summary: Electrolyte optimization by solvent molecule design can stabilize lithium metal batteries. A novel electrolyte design strategy based on the coordination of Li+ and solvent molecules is proposed to tune the solvation structure. Experimental results show that the developed electrolyte exhibits ultra-stable cycling performance and improved electrochemical properties in different battery configurations.
ADVANCED MATERIALS
(2023)
Article
Engineering, Environmental
Yaqi Li, Pengjian Zuo, Ningbo Zhang, Xucai Yin, Ruinan Li, Mengxue He, Hua Huo, Yulin Ma, Chunyu Du, YunZhi Gao, Geping Yin
Summary: The novel electrolyte shows excellent reversibility and stability, supporting magnesium deposition and stripping, making it suitable for the sulfur cathode of rechargeable magnesium batteries. Coupled with a copper current collector and magnesium anode, the rechargeable magnesium battery delivers high discharge specific capacity and prolonged cycle life.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Shaohua Chen, Jing-Hao Ciou, Fei Yu, Jian Chen, Jian Lv, Pooi See Lee
Summary: Ti3C2Tx MXene film is a promising material for electrochemical actuators, but its performance is limited by slow ion diffusion and poor mechanical property in aqueous electrolytes. In this study, a hybrid film of molecular-level methylcellulose (MC)/MXene is used to assemble a film with enlarged layer distance and improved wet strength, resulting in significantly higher actuation strain in a liquid electrolyte. The enhanced actuation is attributed to the enlarged layer distance allowing more water and ions to be intercalated/de-intercalated and the sliding of MXene sheets induced by MC.
ADVANCED MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Yiran Chu, Qi Fan, Chunxiao Chai, Wenna Wu, Lin Ma, Kang Li, Jingcheng Hao
Summary: Recent developments in flexible electronics have increased the demand for electrolytes with high safety, ionic conductivity, and electrochemical stability. This study introduces a novel water-in-deep eutectic solvent gel (WIDG) electrolyte controlled by solvation regulation and gelation strategies. The WIDG electrolyte exhibits high safety, thermal stability, and excellent electrochemical performance, including high ionic conductivity and a wide electro-chemical window. The use of this electrolyte enhances the stability and performance of lithium-ion capacitors and sensors in flexible electronics.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Inorganic & Nuclear
Yingzhi Bao, Xu Xing, Hao Huang, Lixia Sun, Zhongcheng Song
Summary: In this study, manganese ferrite nanomaterials were synthesized by solvothermal method and tested as anodes for lithium-ion batteries (LIBs). The results showed that the nanomaterials synthesized under specific conditions exhibited smaller particle size and better performance, indicating their potential application as battery materials in the future.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Microbiology
Beata Zalewska-Piatek, Marcin Olszewski, Tomasz Lipniacki, Slawomir Blonski, Milosz Wieczor, Piotr Bruzdziak, Anna Skwarska, Bogdan Nowicki, Stella Nowicki, Rafal Piatek
Article
Chemistry, Physical
Aneta Panuszko, Janusz Stangret, Bartosz Nowosielski, Piotr Bruzdziak
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Engineering, Environmental
Agata Sommer, Hanna Staroszczyk, Izabela Sinkiewicz, Piotr Bruzdziak
Summary: The research demonstrates that modifying bacterial cellulose by disintegration and adding 2% of montmorillonite and 10-15% of glycerol can improve its water barrier properties as a food packaging material.
JOURNAL OF POLYMERS AND THE ENVIRONMENT
(2021)
Article
Chemistry, Physical
Marcin Stasiulewicz, Aneta Panuszko, Maciej Smiechowski, Piotr Bruzdziak, Pawel Maszota, Janusz Stangret
Summary: This study investigates the influence of osmolytes on water properties and protein stability. Experimental and computational approaches are used to study the effects of TMG and urea on hydration properties of model molecules. TMG is found to enhance hydration cage while urea directly interacts with model molecules, displacing water molecules and weakening hydrogen bonds.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Aneta Panuszko, Maciej Pieloszczyk, Anna Kuffel, Karol Jacek, Karol A. Biernacki, Sebastian Demkowicz, Janusz Stangret, Piotr Bruzdziak
Summary: The study found that the effects of stabilizing and destabilizing osmolytes on protein hydration shells vary depending on the peptide, mainly determined by the structural-energetic similarity of their hydration spheres. NAGMA serves as a model for the protein backbone, while diglycine serves as a model for the protein surface with polar side chains.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Emilia Kaczkowska, Aneta Panuszko, Piotr Bruzdziak
Summary: Intermolecular interactions in aqueous solutions play a crucial role in biological processes. ATR-FTIR spectroscopy can be used to analyze these interactions, with a method of data pretreatment facilitating the analysis of ternary solution spectra. Solutions containing stabilizing osmolytes show less vibrational structure changes compared to those with destabilizing osmolytes, indicating direct interactions between N-Methylacetamide and destabilizers.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Julia Godlewska, Bartosz Ciesla, Jaroslaw Wawer, Piotr Bruzdziak
Summary: Interactions between solvent and co-solute molecules in peptide solutions play a crucial role in the stability and structure of peptides. The K-peptide, a synthetic fragment of hen egg lysozyme protein, was studied in solutions with TMAO or DMSO co-solutes. Experimental and theoretical approaches were applied to analyze their interactions and stability, with FTIR spectroscopy and DFT calculations providing insights into their effects on the peptide.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Maciej Smiechowski
Summary: Infrared (IR) spectroscopy is crucial in studying intermolecular interactions in solvent mixtures. Excess IR spectroscopy and difference spectra method are used to analyze the non-ideality of solutions and interactions between components. The excess IR spectrum helps in predicting band shifts, while the difference spectra method isolates affected spectra of components in the mixture.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Spectroscopy
Maciej Smiechowski
Summary: This study obtained the IR spectra of liquid DMSO from first principles and revealed complex spatial correlations underlying the IR response. The research showed that some fundamental vibrations visible in the intramolecular limit are effectively suppressed by the solvation environment and disappear in the bulk limit, escaping experimental detection.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Dorota Warminska, Maciej Smiechowski
Summary: Amino acid ionic liquids (AAILs) are low-toxicity and biodegradable alternatives to conventional ionic liquids that maintain solubility in water. Experimental measurements and molecular dynamics simulations reveal that ion-solvent interactions in these solutions are primarily influenced by the hydrophobic effect and the charge effect, with temperature dependence. Ion-ion interactions are dominated by the hydrophobic effect, while solvent interactions are determined by both hydrophobic and charge effects.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Marcin Stasiulewicz, Aneta Panuszko, Piotr Bruzdziak, Janusz Stangret
Summary: In this study, the influence of stabilizing and destabilizing osmolytes on the hydration spheres of folded and unfolded biomacromolecules was investigated using infrared spectroscopy. The enthalpy effect exerted on the hydration spheres was found to be the decisive factor in determining the equilibrium folded/unfolded state of the protein.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Biochemistry & Molecular Biology
Jaroslaw Wawer, Jakub Karczewski, Robert Aranowski, Rafal Piatek, Danuta Augustin-Nowacka, Piotr Bruzdziak
Summary: Protein fibrillation and the formation of amyloids are investigated in this study using a short peptide (K-peptide) from the amyloidogenic core of hen egg white lysozyme. The results show that K-peptide has a high propensity to form fibrillar aggregates, and the presence of dimethyl sulfoxide has weak impact on peptide fibrillation while urea has a distinct influence. The findings suggest that K-peptide may have a higher amyloidogenic propensity compared to the whole protein.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)