Article
Chemistry, Physical
Alexander A. Korotkevich, Carolyn J. Moll, Jan Versluis, Huib J. Bakker
Summary: In this study, the orientation of carboxylate anions with different aliphatic and aromatic substituents at the water-air interface was investigated using heterodyne-detected vibrational sum-frequency generation spectroscopy. It was found that carboxylate groups with small aliphatic substituents exhibited a large tilt angle with respect to the surface normal, while this angle decreased with increasing size of the substituent. The orientation information was further utilized to determine the hyperpolarizability components of the carboxylate group.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Applied
Ming Zhang, Siyu Hou, Yang Li, Siwei Hu, Ping Yang
Summary: This study investigated the swelling characteristics of superabsorbent resins in different aqueous solutions. The results showed that the carboxyl groups played a more significant role in enhancing water absorbency than other species. The swelling process of the resin was influenced by the types of cations in the external solutions.
REACTIVE & FUNCTIONAL POLYMERS
(2022)
Article
Chemistry, Physical
Maria G. Vazquez de Vasquez, Bethany A. Wellen Rudd, Marcel D. Baer, Emma E. Beasley, Heather C. Allen
Summary: The study compared binding information from infrared reflection-absorption and Raman spectra, revealing that calcium directly binds to carboxylate groups, while magnesium tends to form solvent-shared ion pairs. Hydration effects play a crucial role in the binding process of metal cations with carboxylates.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Multidisciplinary
Ruggero Rossi, Derek M. Hall, Le Shi, Nicholas R. Cross, Christopher A. Gorski, Michael A. Hickner, Bruce E. Logan
Summary: A new method using humidified gas stream for the anode and liquid saltwater catholyte is proposed to reduce chlorine generation and improve performance in hydrogen production. The charge repulsion of chloride ions by the proton exchange membrane results in lower chlorine generation and high faradaic efficiencies for oxygen evolution. This vapor-fed anode configuration allows for direct use of saltwater in conventional electrolyzers without additional water purification.
ENERGY & ENVIRONMENTAL SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Arya Arun, Andrew Docker, Hui Min Tay, Paul D. Beer
Summary: A series of squaramide-based heteroditopic [2]rotaxanes have been synthesized using a template-directed stoppering method, highlighting the coordination of the Lewis basic squaramide carbonyls with sodium cation templates. The [2]rotaxanes exhibit enhanced binding strengths for bromide and iodide ions due to the ambidentate nature of the squaramide axle motif. The length and nature of the polyether cation binding unit of the macrocycle component significantly affect the ion-pair binding affinities of the [2]rotaxanes.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Jing Suo, Qianqian Zhao, Haoqing Tian, Ling Wang, Lei Dai, Jiayan Luo, Shan Liu
Summary: Researchers have designed a stable and dendrite-suppressed quasi-liquid alloy interface for solid sodium-ion batteries, which exhibit excellent electrochemical performance thanks to better wettability and accelerated charge transfer and nucleation mode shifts.
Article
Chemistry, Multidisciplinary
Wenbo Cheng, Jie Liu, Jun Hu, Wenfeng Peng, Guoliang Niu, Junkai Li, Yong Cheng, Xiaolei Feng, Leiming Fang, Ming-Sheng Wang, Simon A. T. Redfern, Mingxue Tang, Gongkai Wang, Huiyang Gou
Summary: Pressure-stabilized high-entropy sulfide (FeCoNiCuRu)S-2 (HES) is proposed as an anode material for fast and long-term stable lithium/sodium storage performance, showing over 85% retention after 15,000 cycles @10 A g(-1). The superior electrochemical performance of HES is attributed to its increased electrical conductivity and slow diffusion characteristics. Ex-situ characterization techniques confirm the stability of HES after the conversion process. Practical demonstration of lithium/sodium capacitors further confirms the high energy/power density and long-term stability (92% retention after 15,000 cycles @5 A g(-1)) of HES, suggesting a promising high-pressure route for the development of optimized energy storage materials.
Article
Nanoscience & Nanotechnology
Weijian Tang, Afei Li, Guojun Zhou, Zhangxian Chen, Zeheng Yang, Jianhui Su, Weixin Zhang
Summary: Cation-disordered rock-salt cathode materials have high capacity but suffer from oxygen release, causing capacity fading and safety concerns. A new cation-disordered rock-salt compound of Li1.2Ti0.6Mn0.2O2 with high Ti4+ stoichiometry exhibits improved electrochemical performance and thermal stability.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Hong-yi Guo, Yao-yu Li, Chun-lei Wang, Lei He, Chen Li, Yong-qiang Guo, Ying Zhou
Summary: In this study, hard carbon anode materials for sodium ion batteries were prepared using air oxidation stabilization followed by carbonization of petroleum pitch. The oxidation stabilization treatment improved the charging specific capacity and initial coulombic efficiency, while maintaining good cycling stability.
NEW CARBON MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Felix Hartmann, Martin Etter, Giannantonio Cibin, Lina Liers, Huayna Terraschke, Wolfgang Bensch
Summary: The pseudo-layered sulfide NiCr2S4 shows excellent electrochemical performance as an anode material in sodium-ion batteries, with a high reversible capacity observed in the 500th cycle. The storage mechanism involves nickel extrusion sodium insertion reaction, resulting in enhanced stability for 3000 cycles. Limiting the potential window and using nanosized Ni-0 domains were found to improve the performance of the battery.
ADVANCED MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Gang Zhang, Jun Shu, Lin Xu, Xinyin Cai, Wenyuan Zou, Lulu Du, Song Hu, Liqiang Mai
Summary: A pancake-like morphology solid-like electrolyte with high ionic conductivity was obtained by combining metal-organic framework with liquid electrolyte, showing good compatibility with sodium metal. The study also revealed the ion restriction effect of MOF's apertures size and special functional groups, leading to an increase in ion transference number. The designed solid-like electrolyte in this work is crucial for achieving fast ion migration in high-performance sodium-ion batteries.
NANO-MICRO LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Shiyu Ma, Youcai Lu, Hongchang Yao, Qingchao Liu, Zhongjun Li
Summary: In this study, cetyl trimethyl ammonium bromide (CTAB) was introduced into a dimethyl sulfoxide (DMSO) based Li-CO2 battery for the first time to enhance the CO2 reduction reaction. The addition of CTAB significantly improved the electrochemical performance by reducing the energy barrier for CO2 reduction and facilitating the growth of discharge products. This work provides a novel understanding of the CO2 reduction mechanism in organic systems and can contribute to the development of CO2 RR.
CHINESE CHEMICAL LETTERS
(2022)
Article
Pharmacology & Pharmacy
Erika Ponzini, Silvia Tavazzi, Giacomo Musile, Franco Tagliaro, Rita Grandori, Carlo Santambrogio
Summary: Contact lens wear can alter the balance and functionality of tear proteins, including lactoferrin. This study investigates the changes in lactoferrin's structure and affinity for terbium during contact lens wear, providing insights for the development of more biocompatible and comfortable contact lens devices.
Article
Chemistry, Physical
Elizete Ventura, Silmar A. Monte
Summary: This study demonstrates that the barrier to the covalent counterpart of a hydrogen-bonded contact ion pair can be increased by using larger carbocations containing more benzene rings, allowing for easier detection of this substance.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Junwei Sun, Shilong Jiao, Laiying Jing, Gang Lian, Deliang Cui, Qilong Wang
Summary: Coral ball-like MoS2/N-C nanohybrids have been designed and prepared as electrode materials for SIBs and PIBs. The expanded interlayer spacing of MoS2 from the alternate intercalation of N-C leads to improved electrochemical performance.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Physical
Yaoguang Zhai, Alessandro Caruso, Sigbjorn Loland Bore, Zhishang Luo, Francesco Paesani
Summary: Deep neural network (DNN) potentials have gained popularity in computer simulations of molecular systems. This study combines the computational efficiency of the DeePMD framework and the accuracy of the MB-pol potential to train a DNN potential for large-scale simulations of water. The DNN potential can reproduce MB-pol results for liquid water but lacks accuracy for vapor-liquid equilibrium properties. Attempts to include many-body effects result in a new DNN potential that accurately reproduces vapor-liquid equilibrium properties but loses accuracy in liquid properties.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Hongxia Hao, Ellen M. Adams, Sarah Funke, Gerhard Schwaab, Martina Havenith, Teresa Head-Gordon
Summary: Transport mechanisms of solvated protons in reverse micelles containing NaAOT or CTABr were studied using reactive force field simulations. The proton hopping events were found to be suppressed for NaAOT and completely ceased for CTABr. The sluggish proton dynamics in both charged reverse micelles were attributed to the expulsion of hydronium and chloride ions from the interface, resulting in increased pH of the acid pools compared to nonionic reverse micelles. The localized oscillatory hopping dominated in the charged micelles, especially for CTABr, where the proton residence time was significantly increased.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Raja Ghosh, Francesco Paesani
Summary: Photoactive organic and hybrid organic-inorganic materials exhibit interesting photophysical properties upon interaction with light. A theoretical model that accurately describes the structure-photophysics-property relationships is crucial for understanding these materials. This perspective introduces a unified theoretical framework and discusses excitonic and polaronic photophysical signatures in different materials using the Multiparticle Holstein Formalism. The integration of advanced computational methods with the Multiparticle Holstein Formalism is expected to identify new design strategies for next-generation energy materials.
Article
Biochemistry & Molecular Biology
Brodie L. Ranzau, Kartik L. Rallapalli, Mallory Evanoff, Francesco Paesani, Alexis C. Komor
Summary: Base editors are genome editing tools that modify nucleobases in DNA to enable precise base conversions. Adenine base editors convert A.T base pairs to G.C base pairs by using an adenosine deaminase enzyme. Previous experiments showed that the wild-type TadA enzyme had no activity on DNA, but we demonstrated that it can perform base editing in both bacterial and mammalian cells.
Article
Chemistry, Physical
Xuanyu Zhu, Marc Riera, Ethan F. Bull-Vulpe, Francesco Paesani
Summary: Using the MB-pol theoretical/computational framework, we have introduced a new family of data-driven many-body potential energy functions (PEFs) for water, named MB-pol(2023). By employing larger training sets and adopting sophisticated machine-learned representations, the MB-pol(2023) PEFs achieve sub-chemical accuracy in modeling hexamer isomers and outperform existing PEFs in describing water clusters in the gas phase. Moreover, the MB-pol(2023) PEFs show remarkable agreement with experimental results for various properties of liquid water, improving upon the original MB-pol PEF and closing the gap with experimental measurements.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Lin Wang, Akihiro Morita, Nicole M. North, Stephen M. Baumler, Elliot W. Springfield, Heather C. Allen
Summary: This work summarizes a theoretical analysis of how Raman spectra in aqueous NaCl and KCl solutions are perturbed by ion pairs. The experimental results show that polarized and depolarized Raman spectra are similarly affected by these ions, with KCl causing slightly less perturbation than NaCl. This is contrary to molecular dynamics simulations, which predict that the isolated ions of KCl should cause greater perturbation than NaCl due to the larger solvation shell of K+. The discrepancy suggests that ion pair formation is more substantial for KCl than NaCl. MD simulations and quantum chemical calculations confirm that KCl forms more ion pairs than NaCl, and that ion pair formation reduces the perturbation on Raman spectra to a greater extent for KCl. The findings demonstrate that perturbed Raman spectra can serve as a useful indicator for evaluating ion pair formation in aqueous solutions.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Thomas M. Rayder, Filip Formalik, Simon M. Vornholt, Hilliary Frank, Seryeong Lee, Maytham Alzayer, Zhihengyu Chen, Debabrata Sengupta, Timur Islamoglu, Francesco Paesani, Karena W. Chapman, Randall Q. Snurr, Omar K. Farha
Summary: Carbon capture, storage, and utilization (CCSU) is an opportunity to reduce carbon emissions and combat global climate change. Metal-organic frameworks (MOFs) have shown great potential as effective CO2 sorbents in CCSU through gas adsorption. Understanding the properties of MOF pores and their dynamic behavior during sorption can lead to the development of more efficient CCSU materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Abigail A. Enders, Jessica B. Clark, Scott M. Elliott, Heather C. Allen
Summary: The chemistry and structure of the air-ocean interface play important roles in biogeochemical processes and climate. Protein macromolecules in the sea surface have unique adsorption properties due to their molecular balance of hydrophobicity and hydrophilicity. This study investigates the dynamic surface behavior of proteins using bovine serum albumin as a model protein under different conditions. The results reveal the nuanced behavior of protein adsorption influenced by ocean-relevant sodium concentrations and the synergistic effects of divalent cations and increased temperature.
Article
Multidisciplinary Sciences
Sigbjrn Lland Bore, Francesco Paesani
Summary: Since the early 1900s, scientists have been trying to understand the stability of ice polymorphs in water's phase diagram. This study combines the MB-pol data-driven many-body potential for water with advanced enhanced-sampling algorithms to simulate water's phase diagram with a high level of realism. The study provides insights into the role of enthalpic, entropic, and nuclear quantum effects in shaping the free-energy landscape of water and bridges the gap between experiments and simulations.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Marc Riera, Christopher Knight, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Daniel G. A. C. Smith, Andrew Simmonett, Francesco Paesani
Summary: MBX is a C++ library that implements many-body potential energy functions (PEFs) within the many-body energy (MB-nrg) formalism. MB-nrg PEFs integrate an underlying polarizable model with explicit machine-learned representations of many-body interactions to achieve chemical accuracy from the gas to the condensed phases. MBX can be used as a standalone package or integrated with other molecular simulation software as an energy/force engine. It allows for classical and quantum molecular simulations with MB-nrg PEFs, as well as hybrid simulations combining conventional force fields and MB-nrg PEFs for diverse systems.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ruihan Zhou, Marc Riera, Francesco Paesani
Summary: We introduce a data-driven many-body energy potential energy function (MB-nrg PEF) to accurately describe the energetics and structural properties of N-methylacetamide (NMA), as well as the NMA-water interactions. The results show that the MB-nrg PEF is able to accurately represent many-body effects in both gas and liquid phases, making it a promising molecular model for predictive simulations of biomolecular systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Kamal K. K. Ray, Aditya Limaye, Ka Chon Ng, Ankur Saha, Sucheol Shin, Biswajit Biswas, Marie-Pierre Gaigeot, Simone Pezzotti, Adam P. P. Willard, Heather C. C. Allen
Summary: We conducted a study on the response of the neat liquid water-air interface to changes in an external electrode's potential using second-harmonic generation (SHG), molecular dynamics simulation, and theoretical modeling. The results show a parabolic relationship between second harmonic intensity and the applied potential. Our findings suggest that traditional continuum-based models of interfacial screening are not sufficient to describe the potential profile of the liquid water-vapor interface, as the electric fields within the diffuse layer were found to be opposite in sign. Effects such as overscreening in the topmost interfacial layer and extended correlations in the interfacial hydrogen-bonding network may be crucial in determining the water interface's response to external fields.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Jessica B. Clark, Tai Bowling-Charles, Shamma Jabeen Proma, Biswajit Biswas, David T. Limmer, Heather C. Allen
Summary: This study investigates the structural changes in propylene carbonate (PC) caused by the addition of water using polarized Raman spectroscopy and molecular dynamics simulations. The results reveal that water tends to self-aggregate in PC, forming a hydrogen bond network that becomes more pronounced with increasing concentration.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jessica B. Clark, Tai Bowling-Charles, Shamma Jabeen Proma, Biswajit Biswas, David T. Limmer, Heather C. Allen
Summary: In this study, the structural changes that occur as water is added to propylene carbonate (PC) were investigated using polarized Raman spectroscopy and molecular dynamics simulations. It was observed that water tends to self-aggregate in PC, forming a distinct hydrogen bond network, and the degree of water aggregation increases with the concentration of PC.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Abigail A. Enders, Scott M. Elliott, Heather C. Allen
Summary: In this study, carbon in the sea surface nanolayer (SSnL) was calculated and examined using a global analysis that incorporates organic surfactant dynamics. The results show monthly variability and global differences in the organic geochemistry of the ocean surface, but the total mass of carbon does not change significantly throughout the year.
ACS EARTH AND SPACE CHEMISTRY
(2023)
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)