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
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
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
Shouqiang Wu, An Yong Li
Summary: Through the use of density functional theory, this study investigates the potential of ligands derived from the combination of phenanthroline and various five-membered N-heterocyclic rings in the extraction and separation of actinides and lanthanides. The findings highlight the importance of electrostatic potential and binding capabilities of the five-membered N-heterocyclic ring units in predicting the properties of tridentate and tetradentate ligands, as well as their coordination bonding affinity with metals. Several promising extractants for the effective separation of Am(iii) and Eu(iii) are identified.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhichao Liu, Tianle Zhou, Gui Jin, Jiangbin Su, Bin Tang
Summary: Switchable asymmetric transmission with broadband polarization conversion is demonstrated in vanadium dioxide-assisted terahertz metamaterials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Shengzhuo Chen, Juntian Niu, Xianrong Zheng, Haiyu Liu, Yan Jin, Jingyu Ran
Summary: The size of the active metal particles in the catalyst has a significant impact on the reaction activity and resistance to carbon deposition in methane dry reforming. Smaller particle size contributes to better resistance to carbon deposition and more efficient activation of methane. Ni25/MgO catalyst exhibits higher catalytic activity and better resistance to carbon deposition within the studied size range.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mahdi Soltani Nejad, Mojtaba Alipour
Summary: Oscillator strength is an important quantity in atomic and molecular spectroscopy, directly related to the intensity of peaks in UV-visible spectra. Accurately calculating oscillator strengths remains a challenge. This study thoroughly investigates the oscillator strengths in the electronic spectra of organic compounds using optimally tuned range-separated hybrids. The proposed methods show superior performance in predicting oscillator strengths compared to traditional methods and earlier range-separated functionals.
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
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
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
Safieh Nazari, Fatemeh Mohammad Dezashibi, Nadia Babaei Bidmeshki
Summary: This research focuses on the impact of structural distortion on band splitting and spintronic properties of organic-inorganic hybrid perovskites for the first time. Different displacements in different site symmetries were found to have different effects on band splitting.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Li Zhong, Xiaobao Li, Yuxue Pu, Meiqin Wang, Chunxiao Zhan, Xinle Xiao
Summary: In this study, the diffusion behavior of lithium ions in MoSSe bilayer anodes with different stacking patterns was investigated using first-principles simulations. The results show that interfaces and stacking patterns have a strong influence on the diffusion properties, and the diffusion energy barrier and coefficient can be effectively tuned by applying strain gradients. The flexo-diffusion coupling effect is identified as the underlying mechanism. These findings provide valuable insights for the design and optimization of ionic battery anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Anil Kumar Singh, Weibo Gao, Pritam Deb
Summary: The integration of two-dimensional ferromagnetic materials with semiconducting transition metal dichalcogenides through vdW heterostructures provides a stable magnetic junction with electrical control. This system exhibits unprecedented electronic behavior and can be used in low-power spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Iosif V. Leibin, Dmitry S. Bezrukov, Alexei A. Buchachenko
Summary: This study investigates the trapping and temperature-induced migration (TIM) of atoms from H to Ne in face-centered cubic crystals using a classical crystal model and empirical pairwise potentials. The study provides insights into the stability, structure, migration pathways, activation energies, and TIM rates of substitutional and interstitial trapping sites. The influence of anisotropic interactions on the structures and TIM rates is also considered. The results show a systematic overestimation of activation energies compared to experimental data.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
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)
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
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
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
Cesare M. Baronio, Andreas Barth
Summary: Analysis of the amide I band is widely used in bioanalytical infrared spectroscopy. This study optimized several electrostatic models to reproduce the effect of the protein environment on the intrinsic wavenumber of a local amide I oscillator. The models were benchmarked against density functional theory calculations and achieved good performance.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
