Review
Chemistry, Multidisciplinary
Nur Shamimie Nadzwin Hasnan, Mohamad Azuwa Mohamed, Nornastasha Azida Anuar, Muhamad Firdaus Abdul Sukur, Siti Fairus Mohd Yusoff, Wan Nur Aini Wan Mokhtar, Zul Adlan Mohd Hir, Norshahidatul Akmar Mohd Shohaimi, Hartini Ahmad Rafaie
Summary: In this paper, a review of polymer-based photocatalysts is presented, with a focus on enhancements and improvements to achieve high photocatalytic activity. The issues and challenges faced by polymer-based photocatalysts are discussed, along with their applications in different photocatalytic reactions.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2022)
Article
Engineering, Environmental
Tatiana Matiazzo, Kishor Ramaswamy, Vitor J. P. Vilar, Natan Padoin, Cintia Soares
Summary: The radiation field in a meso-scale NETmix photoreactor for gaseous streams purification was evaluated using a Monte Carlo based algorithm with Ansys Speos software. The reactor has 18 high power UV LEDs and utilizes a thin TiO2 -P25 catalyst film for front-side and back-side illumination mechanisms. The study considered the reflection properties of the catalyst and variations in light incident angles, with simulations validated by experimental data showing a relative error of 2.3% for BSI and 7.0% for FSI.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Sudong Yang, Hongyi Li, Hongmei Li, Huiming Li, Wensheng Qi, Qian Zhang, Jie Zhu, Peng Zhao, Lin Chen
Summary: A method to improve the efficiency of CO2 reduction was designed by modifying the surface of g-C3N4 catalyst, which enhanced its CO2 adsorption ability and the collection efficiency of photo-excited charges, resulting in improved photocatalytic selectivity.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Biochemical Research Methods
Sanmitra Ghosh, Paul J. Birrell, Daniela De Angelis
Summary: In this paper, a computationally efficient method is proposed to quantify the uncertainty in transmission ability during an epidemic. This method does not make assumptions about the timing and magnitude of the impacts of external stimuli on transmission. The proposed approach is valuable for real-time monitoring of epidemics and has been demonstrated through examples of influenza, seasonality, and COVID-19 modeling.
PLOS COMPUTATIONAL BIOLOGY
(2023)
Review
Chemistry, Multidisciplinary
Sen Lin, Hongwei Huang, Tianyi Ma, Yihe Zhang
Summary: This review systematically summarizes and introduces the research on photocatalytic O-2 evolution, covering principles, classical water oxidation photocatalysts, and strategies for activity improvement. It aims to provide timely guidance for future research on O-2 evolution.
Article
Chemistry, Inorganic & Nuclear
P. C. Nethravathi, M. V. Manjula, S. Devaraja, D. Suresh
Summary: In this study, multifunctional heterostructured nanocomposites of BiVO4, Ag-BiVO4, and Ag-BiVO4-rGO were synthesized using a solution combustion technique. The synthesized materials showed excellent photocatalytic degradation of MB dye, efficient charge separation, and promising electrochemical nitrite sensing. Additionally, the composite material exhibited superior biological activities. This study demonstrates the potential of Ag-BiVO4-rGO nanohybrid material for various applications.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Engineering, Environmental
Bing Wang, Xuxia Zhang, Ruiqing Zhang, Zhuo Li, Bin Tian, Haixia Ma, Zheng Zheng, Bo Zhou, Mengting Ji, Chuanhui Shi, Hong Hao
Summary: This study innovatively utilizes subphthalocyanines as sensitizers for MoS2, creating an organic-inorganic semiconductor system with enhanced photocatalytic activity. The SubPc-Br/MoS2 heterojunction exhibits excellent performance in degrading antibiotics under solar irradiation, with significantly higher rate constants compared to pristine MoS2.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Astronomy & Astrophysics
Michael S. Albergo, Denis Boyda, Kyle Cranmer, Daniel C. Hackett, Gurtej Kanwar, Sebastien Racaniere, Danilo J. Rezende, Fernando Romero-Lopez, Phiala E. Shanahan, Julian M. Urban
Summary: Recent results suggest that flow-based algorithms are efficient for sampling field distributions in lattice field theory applications. This study provides a numerical demonstration on the robustness of flow-based sampling in the Schwinger model at the critical fermion mass value. Conventional methods, on the other hand, fail to sample all parts of configuration space and lead to significantly underestimated uncertainties.
Article
Chemistry, Physical
Daniel Balzer, Ivan Kassal
Summary: We propose a three-dimensional kinetic Monte Carlo model to study exciton transport in disordered organic semiconductors, incorporating delocalization, disorder, and polaron formation. Our results show that delocalization greatly enhances the exciton diffusion coefficient, leading to improved device performance.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Environmental
Julie Hot, Erick Ringot, Lounes Koufi, Alexandra Bertron
Summary: Real-life experiments were conducted in a 10m3 chamber to study the abatement of nitrogen monoxide. Two models, a three-flow model and a four-flow model, were used to characterize leakage flow rate and photocatalytic oxidation of NO, respectively. Parameters for the rate law were identified using a standardized lab-scale reactor and the experimental results were correctly fitted with finite differences integration.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Radiology, Nuclear Medicine & Medical Imaging
Jaroslav Solc, Jan Jakubek, Lukas Marek, Cristina Oancea, Jiri Pivec, Jana Smoldasova, Jiri Tesar, Zdenek Vykydal
Summary: The track structure of the signal measured by the semiconductor pixel detector Timepix3 was modeled in the Monte Carlo MCNP (R) code. The study developed a detailed model at the pixel-level and used it to generate and store clusters of adjacent hit pixels observed in the measured data. The method helps differentiate radiation components in mixed fields based on the detector's response to different particle types, energies, and incidence angles that cannot be measured separately.
PHYSICA MEDICA-EUROPEAN JOURNAL OF MEDICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yuqiang Sheng, Wenlu Li, Yongfa Zhu, Lili Zhang
Summary: The ultrathin PDI-phthalic nanosheet shows excellent photocatalytic performance, with high hydrogen evolution rate and efficient phenol degradation capability, outperforming other catalysts. The structure of ultrathin nanosheet, regulated by steric effect and hydrogen bonding, provides new ideas for the design of organic photocatalysts.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Review
Energy & Fuels
Lizhen Liu, Yihe Zhang, Hongwei Huang
Summary: Artificial photosynthesis of clean fuels has potential for solving the energy crisis and environmental pollution, and junction engineering plays a key role in enhancing the efficiency, selectivity, and stability of solar-driven CO2 reduction.
Article
Chemistry, Multidisciplinary
Sen Lin, Shutao Li, Hongwei Huang, Han Yu, Yihe Zhang
Summary: This study focuses on efficient piezo-photocatalytic hydrogen evolution from water splitting using one-dimensional nanorod-structured CdxZn1-xS solid solutions, simultaneously converting solar and vibration energy. Cd0.4Zn0.6S nanorods exhibit a prominently synergetic piezo-photocatalytic H-2 yield rate under visible light and ultrasound irradiation. The enhanced catalytic activity of Cd0.4Zn0.6S is attributed to strengthened charge separation by piezo-potential, increased strain sensitivity, and optimal combination of piezoelectricity and visible-light response. The research is expected to inspire a new design strategy for efficient renewable fuel production.
Article
Nanoscience & Nanotechnology
Mahsa Golmohammadi, Ali Asghar Sabbagh Alvani, Hassan Sameie, Bastian Mei, Reza Salimi, Dirk Poelman, Federico Rosei
Summary: In this study, Ag-doped BiVO4 embedded in reduced graphene oxide (BiVO4:Ag/rGO) nanocomposites were synthesized via hydrothermal processing and used for the preparation of photocatalytic membranes. The nanocomposites showed effective distribution within the polymeric membranes and achieved high efficiency for visible light degradation. The PEG-modified polyimide membrane exhibited higher hydrophilicity and superior photocatalytic performance.
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)