A5021019607- Agricultural Systems and Practices
- Toxic Organic Pollutants Impact
- Pharmaceutical and Antibiotic Environmental Impacts
- Atmospheric chemistry and aerosols
- Pharmacogenetics and Drug Metabolism
- Advanced Battery Materials and Technologies
- Rice Cultivation and Yield Improvement
- Soil Carbon and Nitrogen Dynamics
- Agriculture Sustainability and Environmental Impact
- Privacy-Preserving Technologies in Data
- Robotic Path Planning Algorithms
- Computational Drug Discovery Methods
- Analytical Chemistry and Chromatography
- Effects and risks of endocrine disrupting chemicals
- Advanced Photocatalysis Techniques
- Metal-Catalyzed Oxygenation Mechanisms
- Inorganic Fluorides and Related Compounds
- Agriculture, Soil, Plant Science
- Per- and polyfluoroalkyl substances research
- Sleep and related disorders
- Biosensors and Analytical Detection
- Reconstructive Surgery and Microvascular Techniques
- Heavy metals in environment
- Sleep and Wakefulness Research
- SARS-CoV-2 detection and testing
Hunan Agricultural University
2013-2025
Dalian University of Technology
2016-2025
Sun Yat-sen University
2022-2025
Sun Yat-sen Memorial Hospital
2022-2025
Tianjin University of Science and Technology
2025
Shangrao Normal University
2022-2024
Ministry of Education of the People's Republic of China
2024
Tsinghua–Berkeley Shenzhen Institute
2024
Tsinghua University
2023-2024
Huadong Hospital
2022-2024
This review conducts a comprehensive survey of the high-entropy effect on key properties electrolytes. The applications electrolytes in various rechargeable batteries are presented to address their critical drawbacks.
Abstract Rechargeable halide-ion batteries (HIBs) are good candidates for large-scale due to their appealing energy density, low cost, and dendrite-free features. However, state-of-the-art electrolytes limit the HIBs’ performance cycle life. Here, via experimental measurements modelling approach, we demonstrate that dissolutions in electrolyte of transition metal elemental halogen from positive electrode discharge products negative cause HIBs failure. To circumvent these issues, propose...
It is an important topic in environmental sciences to understand the behavior and toxicology of chemical pollutants. Quantum methodologies have served as useful tools for probing pollutants recent decades. In years, machine learning (ML) techniques brought revolutionary developments field quantum chemistry, which may be beneficial investigating However, ML-based methods (ML-QCMs) only scarcely been used studies so far. To promote applications promising methods, this Perspective summarizes...
Predicting metabolism of chemicals and potential toxicities relevant metabolites remains a vital difficult task in risk assessment. Recent findings suggested that polybrominated diphenyl ethers (PBDEs) can be transformed into dihydroxylated dioxin catalyzed by cytochrome P450 enzymes (CYPs), whereas the mechanisms pertinent to these transformations remain largely unknown. Here, means density functional theory (DFT) calculations, we probed metabolic pathways 2,2′,4,4′-tetraBDE (BDE-47) using...
Many phthalate esters (PAEs) are chemicals of high production volume and toxicological concern. The second-order rate constant for base-catalyzed hydrolysis (kB) is a key parameter assessing environmental persistence PAEs. However, the kB values most PAEs lacking, experimental determination encounters various difficulties. Herein, density functional theory (DFT) methods were selected by comparing empirical five carboxylic acid with DFT-calculated ones. Results indicate that cyclic side...
The good catalytic activity, resistance to iodine corrosion, and stability of carbon materials make them ideally suited for the fabrication counter electrodes used in dye-sensitized solar cells (DSSCs). Different have been electrodes, each has its own advantages, such as film formation or high electric conductivity. Herein, various were mixed employed preparing DSSCs. Both fine morphology improved charge-carrier transport obtained, power conversion efficiency DSSCs was thus increased....
With stricter regulation of atmospheric volatile organic compounds (VOCs) originating from fossil fuel-based vehicles and industries, the use chemical products (VCPs) transformation mechanism VCPs have become increasingly important to quantify air quality. Volatile methylsiloxanes (VMS) are an class high-production chemicals. Using quantum calculations kinetics modeling, we investigated reaction peroxy radicals VMS, which key intermediates in determining chemistry VMS. L2-RSiCH2O2•...
Chlorine radicals (·Cl) initiated amine oxidation plays an important role for the formation of carcinogenic nitrosamine in atmosphere. Piperazine (PZ) is considered as a potential atmospheric pollutant since it alternative solvent to monoethanolamine (MEA), benchmark leading CO2 capture technology. Here, we employed quantum chemical methods and kinetics modeling investigate ·Cl-initiated PZ, particularly concerning PZ form compared MEA. Results showed that reaction exclusively leads N-center...
Slurry erosion is one of the main failure modes hydraulic turbine parts, mud pumps and drill pipes. The high velocity oxygen fuel (HVOF) spray process has been widely used for depositing protective coatings especially cermet that can significantly improve slurry resistance substrate materials. In this work, conventional WC-10Co4Cr composite with bimodal structures were deposited on 35CrMo steel by HVOF, respectively. Structures two kinds analysed SEM XRD methods, microhardness, porosity...
Understanding the transformation mechanism and products of xenobiotics catalyzed by cytochrome P450 enzymes (CYPs) is vital to risk assessment. By density functional theory computation with B3LYP functional, we simulated reaction 2,2',4,4'-tetrabromodiphenyl ether (BDE-47) active species CYPs (Compound I). The enzymatic aqueous environments were polarizable continuum model. results reveal that addition Compound I BDE-47 rate-determining step. ipso nonsubstituted C atoms forms tetrahedral...
Organophosphate esters (OPEs), widely used as flame retardants and plasticizers, have frequently been identified in the atmosphere. However, their atmospheric fate toxicity associated with transformations are unclear. Here, we performed quantum chemical calculations computational toxicology to investigate reaction mechanism of peroxy radicals OPEs (OPEs-RO2•), key intermediates determining chemistry OPEs, products. TMP-RO2• (R1) TCPP-RO2• (R2) derived from trimethyl phosphate...
As evidenced from various in vitro and vivo studies, metabolism of perfluorooctanesulfonate (PFOS) precursors by cytochrome P450 enzymes (CYPs) acts as an important indirect pathway for mammal PFOS exposure. Nevertheless, the mechanism this transformation remains largely unclarified. In study, silico investigations adopting density functional theory (DFT) were performed to reveal biotransformation a typical precursor, N-ethyl perfluorooctane sulfonamide (N-EtPFOSA), catalyzed active species...
The tire rubber antioxidant N-(1,3-dimethylbutyl)-N′-phenyl-p-phenylenediamine (6PPD) and its quinone product (6PPDQ) are prevalent emerging contaminants, yet their biotransformation profiles remain poorly understood, hampering the assessment of environmental health risks. This study investigated phase-I metabolism 6PPD 6PPDQ across aquatic mammalian species through in vitro liver microsome (LM) incubations silico simulations. A total 40 metabolites from seven pathways were identified using...
Chemicals in plastics raise significant concerns for potential adverse environmental and health impacts. However, dissipation kinetics fluxes of chemicals from outdoor plastic products remain largely uncharacterized, hindering the accurate assessment their exposure. This study quantified profiles 20 "priority" chemicals, including sunscreens (benzophenone, benzophenone-3, octyl salicylate, etc.), phthalates, benzotriazole ultraviolet stabilizers (UV-P, UV-326, UV-327, polycyclic aromatic...